Crystallography Open Database

Information card for entry 4082663

Preview

Coordinates	4082663.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	10113a
Formula	C56 H63 B N2 O4 P2 W
Calculated formula	C56 H63 B N2 O4 P2 W
SMILES	[W]1(C#[O])(C#[O])(C#[O])([N]#CCC)[P](C[B](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[N+]12(CCCC1)CCCC2.O1CCCC1
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	12.319 ± 0.002 Å
b	20.449 ± 0.003 Å
c	20.246 ± 0.003 Å
α	90°
β	96.818 ± 0.002°
γ	90°
Cell volume	5064.1 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0708
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4082663.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.	4082663.cif