Crystallography Open Database

Information card for entry 7001068

Preview

Coordinates	7001068.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(HC(P(Ph)2BH3)2)2Ca.THF
Formula	C54 H62 B4 Ca O P4
Calculated formula	C54 H62 B4 Ca O P4
SMILES	[Ca]123([H][BH]([P](C=P([BH2][H]1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[H]3)([H][BH2][P](C=P([BH2][H]2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1
Title of publication	Calcium carbene complexes with boranophosphorano side-arms: CaC[P(Ph)2BH3]2
Authors of publication	Orzechowski, Lars; Jansen, Georg; Lutz, Martin; Harder, Sjoerd
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	16
Pages of publication	2958 - 2964
a	13.4423 ± 0.0011 Å
b	13.8789 ± 0.0011 Å
c	28.38 ± 0.002 Å
α	90°
β	101.081 ± 0.005°
γ	90°
Cell volume	5196 ± 0.7 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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 all reflections	0.0733
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179688 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/10.	7001068.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001068.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001068.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001068.cif