Crystallography Open Database

Information card for entry 4082665

Preview

Coordinates	4082665.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	13140zz
Formula	C49 H50 B N O5 P2 S W
Calculated formula	C49 H50 B N O5 P2 S W
SMILES	[W]1([S](=O)=O)([P](c2ccccc2)(c2ccccc2)C[B](c2ccccc2)(c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[N+]12(CCCC1)CCCC2
Title of publication	Group VI Metal Carbonyl Complexes of Bis((diphenylphosphino)methyl)diphenylborate and an Assessment of Their Utility for Template Ligand Syntheses
Authors of publication	Fischer, Paul J.; Avena, Laura; Bohrmann, Trent D.; Neary, Michelle C.; Putka, Grace K.; Sullivan, Kevin P.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	5
Pages of publication	1300
a	10.961 ± 0.004 Å
b	13.067 ± 0.005 Å
c	16.442 ± 0.006 Å
α	90°
β	107.877 ± 0.004°
γ	90°
Cell volume	2241.2 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0503
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
178715 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/26.	4082665.cif
106761	2014-03-16	cif/ Adding structures of 4082658, 4082659, 4082660, 4082661, 4082662, 4082663, 4082664, 4082665, 4082666, 4082667, 4082668, 4082669, 4082670, 4082671 via cif-deposit CGI script.	4082665.cif