Crystallography Open Database

Information card for entry 4087834

Preview

Coordinates	4087834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H63 Br O2 P2 Si W
Calculated formula	C47 H63 Br O2 P2 Si W
SMILES	Br[W]1([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)(#C[Si](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Synthesis of a Stable Methylidyne Complex
Authors of publication	Hill, Anthony F.; Ward, Jas S.; Xiong, Yaoyao
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5057
a	14.512 ± 0.0001 Å
b	18.8706 ± 0.0002 Å
c	16.8137 ± 0.0002 Å
α	90°
β	95.4929 ± 0.0007°
γ	90°
Cell volume	4583.29 ± 0.08 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0691
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for all reflections	0.0968
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	0.9558
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
237040 (current)	2019-11-24	cif/ Adding structures of 4087833, 4087834, 4087835, 4087836, 4087837, 4087838, 4087839 via cif-deposit CGI script.	4087834.cif