Crystallography Open Database

Information card for entry 4086188

Preview

Coordinates	4086188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H58 Cr N2 P
Calculated formula	C44 H58 Cr N2 P
SMILES	C12N(C=CN1[P](C(C)(C)C)(C(C)(C)C)[Cr]=2(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)c1c(cccc1C(C)C)C(C)C
Title of publication	N-Phosphanyl- andN,N′-Diphosphanyl-Substituted N-Heterocyclic Carbene Chromium Complexes: Synthesis, Structures, and Catalytic Ethylene Oligomerization
Authors of publication	Ai, Pengfei; Danopoulos, Andreas A.; Braunstein, Pierre
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	4109
a	10.0437 ± 0.0003 Å
b	13.3177 ± 0.0004 Å
c	16.8347 ± 0.0006 Å
α	80.345 ± 0.001°
β	78.259 ± 0.001°
γ	72.614 ± 0.001°
Cell volume	2090.14 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
154743 (current)	2015-09-06	cif/ Updating files of 4086184, 4086185, 4086186, 4086187, 4086188, 4086189 Original log message: Adding full bibliography for 4086184--4086189.cif.	4086188.cif
153126	2015-08-08	cif/ Adding structures of 4086184, 4086185, 4086186, 4086187, 4086188, 4086189 via cif-deposit CGI script.	4086188.cif