Crystallography Open Database

Information card for entry 4336271

Preview

Coordinates	4336271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H44 B Cr O6 P3
Calculated formula	C47 H44 B Cr O6 P3
SMILES	[Cr]([P]1=P(C[B](C[P+]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].CCOCC
Title of publication	Synthesis of Zwitterionic Triphosphenium Transition Metal Complexes: A Boron Atom Makes The Difference
Authors of publication	Jonathan W. Dube; Charles L. B. Macdonald; Bobby D. Ellis; Paul J. Ragogna
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11438 - 11449
a	10.024 ± 0.003 Å
b	10.454 ± 0.004 Å
c	21.7 ± 0.006 Å
α	87.834 ± 0.005°
β	83.023 ± 0.005°
γ	76.236 ± 0.006°
Cell volume	2192.2 ± 1.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179465 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/62.	4336271.cif
102248	2014-02-19	cif/ Adding structures of 4336271 via cif-deposit CGI script.	4336271.cif