Crystallography Open Database

Information card for entry 4086189

Preview

Coordinates	4086189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H59 Cr N2 P2
Calculated formula	C40 H59 Cr N2 P2
SMILES	C12N(C=CN1[P](C(C)(C)C)(C(C)(C)C)[Cr]=2(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)P(C(C)(C)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	21.8308 ± 0.0009 Å
b	11.1705 ± 0.0002 Å
c	16.2941 ± 0.0007 Å
α	90°
β	101.229 ± 0.001°
γ	90°
Cell volume	3897.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1528
Residual factor for significantly intense reflections	0.1072
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.2089
Goodness-of-fit parameter for all reflections included in the refinement	1.274
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.	4086189.cif
153126	2015-08-08	cif/ Adding structures of 4086184, 4086185, 4086186, 4086187, 4086188, 4086189 via cif-deposit CGI script.	4086189.cif