Crystallography Open Database

Information card for entry 7055164

Preview

Coordinates	7055164.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[NBu4][OMo(phen)(SePh)(mnt)].CH2Cl2
Formula	C39 H51 Cl2 Mo N5 O S2 Se
Calculated formula	C39 H51 Cl2 Mo N5 O S2 Se
SMILES	[Mo]12([Se]c3ccccc3)(SC(=C(S1)C#N)C#N)(=O)[n]1cccc3c1c1[n]2cccc1cc3.ClCCl.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Photoinduced electron transfer from the oxo‒MoIVselenolato complex to oxygen
Authors of publication	Mitra, Joyee; Sarkar, Sabyasachi
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	1
Pages of publication	626
a	9.288 ± 0.005 Å
b	11.771 ± 0.005 Å
c	19.492 ± 0.005 Å
α	83.3 ± 0.005°
β	84.385 ± 0.005°
γ	83.738 ± 0.005°
Cell volume	2096 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1068
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2377
Weighted residual factors for all reflections included in the refinement	0.3139
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176124 (current)	2016-02-05	cif/ Updating files of 7055163, 7055164 Original log message: Adding full bibliography for 7055163--7055164.cif.	7055164.cif
170305	2015-11-14	cif/ Adding structures of 7055163, 7055164 via cif-deposit CGI script.	7055164.cif