Crystallography Open Database

Information card for entry 8100880

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Coordinates	8100880.cif
External links	PubChem

Structure parameters

Formula	C36 H64 B F4 P2 Rh
Calculated formula	C36 H64 B F4 P2 Rh
SMILES	[CH]12CC[CH]3=[CH]4CC[CH]=1[Rh]1234[P](CCCC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1.[B](F)(F)(F)[F-]
Title of publication	Crystal structure of 1,4-bis(dicyclohexylphosphino)-butane rhodium (I)-norborna-2,5-diene tetrafluoroborate, C~35~H~60~BF~4~P~2~Rh, and of 1,4-bis(dicyclohexylphosphino)-butane rhodium(I)-(Z,Z)-cycloocta- 1,5-diene tetrafluoroborate, C~36~H~64~BF~4~P~2~Rh
Authors of publication	Kempe, Rhett; Spannenberg, Anke; Heller, Detlef
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	1
Pages of publication	161 - 164
a	19.737 ± 0.004 Å
b	10.058 ± 0.002 Å
c	20.706 ± 0.004 Å
α	90°
β	115.86 ± 0.03°
γ	90°
Cell volume	3698.8 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1124
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8100880.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8100880.cif
103179	2014-02-26	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100880.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8100880.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100880.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	8100880.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8100880.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	8100880.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100880.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100880.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100880.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100880.cif