Crystallography Open Database

Information card for entry 8102120

Preview

Coordinates	8102120.cif
External links	PubChem

Structure parameters

Chemical name	(η^4^-cyclo-octa-1,5-dien)-N-(2-(diphenylphosphinooxy)-3-(naphthalen-1- yloxy)propyl)-N-(pentan-3-yl)-1,1-diphenylphosphinamine-rhodium(I) tetrafluoroborate
Formula	C50 H55 B F4 N O2 P2 Rh
Calculated formula	C50 H55 B F4 N O2 P2 Rh
SMILES	[Rh]1234([P](O[C@@H](CN([P]1(c1ccccc1)c1ccccc1)C(CC)CC)COc1cccc5ccccc15)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B](F)(F)(F)[F-]
Title of publication	Crystal structure of (h^4^-cycloocta-1,5-dien)-N-(2-(diphenylphosphinooxy)- 3-(naphthalen-1-yloxy)propyl)-N-(pentan-3-yl)-1,1-diphenylphosphinamine- rhodium(I) tetrafluoroborate, [Rh(C~8~H~12~)(C~42~H~43~NO~2~P~2~)] [BF~4~]
Authors of publication	Dai, Z.; Heller, D.; Preetz, A.; Drexler, H.-J.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2007
Journal volume	222
Journal issue	2
Pages of publication	111 - 113
a	12.722 ± 0.003 Å
b	15.248 ± 0.003 Å
c	12.818 ± 0.003 Å
α	90°
β	115.8 ± 0.03°
γ	90°
Cell volume	2238.6 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	8102120.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.	8102120.cif
108257	2014-03-29	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102120.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102120.cif
12859	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102120 via cif-deposit CGI script.	8102120.cif