Crystallography Open Database

Information card for entry 4088489

Preview

Coordinates	4088489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H74 Cl F Mo2 N4 O
Calculated formula	C57 H74 Cl F Mo2 N4 O
SMILES	c1(c(C(C)C)cccc1C(C)C)[N]1=CN(c2c(C(C)C)cccc2C(C)C)[Mo]23([O]=C(c4ccc(cc4)F)[Mo]13N(C=[N]2c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)Cl
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	14.881 ± 0.003 Å
b	18.267 ± 0.004 Å
c	20.948 ± 0.005 Å
α	90°
β	109.538 ± 0.003°
γ	90°
Cell volume	5366 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
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	0.1675
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
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.	4088489.cif