Crystallography Open Database

Information card for entry 4088488

Preview

Coordinates	4088488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H75 Br Mo2 N4 O
Calculated formula	C57 H75 Br Mo2 N4 O
SMILES	c1(c(C(C)C)cccc1C(C)C)[N]1=CN(c2c(C(C)C)cccc2C(C)C)[Mo]23C(c4ccccc4)=[O][Mo]13(N(C=[N]2c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)Br
Title of publication	Reductive Cleavage of Acyl Halides to Carboxylato Alkylidyne Complexes from Their Reactions with the Quintuply Bonded Dimolybdenum Amidinate
Authors of publication	Harisomayajula, N. V. Satyachand; Chen, Han-Gung; Kuo, Ting-Shen; Tsai, Yi-Chou
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	10
Pages of publication	1534
a	14.855 ± 0.003 Å
b	18.257 ± 0.003 Å
c	21.137 ± 0.003 Å
α	90°
β	109.111 ± 0.003°
γ	90°
Cell volume	5416.6 ± 1.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0613
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237616 (current)	2019-11-24	cif/ Adding structures of 4088488, 4088489, 4088490, 4088491, 4088492, 4088493, 4088494, 4088495, 4088496, 4088497, 4088498, 4088499, 4088500, 4088501, 4088502 via cif-deposit CGI script.	4088488.cif