Crystallography Open Database

Information card for entry 7001387

Preview

Coordinates	7001387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H38 B N6 O P Ru
Calculated formula	C43 H38 B N6 O P Ru
SMILES	c1ccn2[n]1[Ru]13(C(=CC(c4ccccc4)=[O]3)Cc3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3cccn3[BH]2n2ccc[n]12
Title of publication	Reactions of Tp(NHCPh2)(PPh3)Ru‒Cl with HCCPh in the presence of H2O: insertion/hydration products
Authors of publication	Cheng, Chih-Jen; Tong, Hung-Chun; Fong, Yih-Hsuan; Wang, Po-Yo; Kuo, Yu-Lin; Lo, Yih-Hsing; Lin, Chia-Her
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	23
Pages of publication	4435 - 4438
a	12.0445 ± 0.0004 Å
b	16.2358 ± 0.0005 Å
c	19.9628 ± 0.0008 Å
α	90°
β	99.173 ± 0.001°
γ	90°
Cell volume	3853.8 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.1461
Residual factor for significantly intense reflections	0.0851
Weighted residual factors for significantly intense reflections	0.2144
Weighted residual factors for all reflections included in the refinement	0.2639
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
179710 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/13.	7001387.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001387.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001387.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001387.cif