Crystallography Open Database

Information card for entry 4082661

Preview

Coordinates	4082661.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	10121a
Formula	C51 H53 B Cr N2 O3 P2
Calculated formula	C51 H53 B Cr N2 O3 P2
SMILES	[Cr]1(C#[O])(C#[O])(C#[O])([N]#CC)[P](C[B](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[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	11.455 ± 0.0015 Å
b	13.2465 ± 0.0017 Å
c	28.865 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4379.9 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	4082661.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.	4082661.cif