Crystallography Open Database

Information card for entry 4340709

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Structure parameters

Formula	C100 H62 Cl4 F36 Mo4 N12 O4
Calculated formula	C100 H62 Cl4 F36 Mo4 N12 O4
Title of publication	Perturbation of the Charge Density between Two Bridged Mo2 Centers: The Remote Substituent Effects.
Authors of publication	Cheng, Tao; Meng, Miao; Lei, Hao; Liu, Chun Y.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	17
Pages of publication	9213 - 9221
a	11.4198 ± 0.0002 Å
b	34.0885 ± 0.0004 Å
c	13.9385 ± 0.0002 Å
α	90°
β	108.783 ± 0.002°
γ	90°
Cell volume	5137.07 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4340709.cif
179510	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/07.	4340709.cif
122946	2014-09-06	cif/ Updating files of 4340705, 4340706, 4340707, 4340708, 4340709 Original log message: Adding full bibliography for 4340705--4340709.cif.	4340709.cif
122013	2014-08-18	cif/ Adding structures of 4340705, 4340706, 4340707, 4340708, 4340709 via cif-deposit CGI script.	4340709.cif