Crystallography Open Database

Information card for entry 1569072

Preview

Coordinates	1569072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H65 Cu F6 N5 O4 P
Calculated formula	C55 H65 Cu F6 N5 O4 P
SMILES	[Cu]12([n]3ccccc3C[N]1(c1c3Oc4c(C(c3cc(C(C)(C)C)c1)(C)C)cc(cc4/N=C/c1c(O)c(O)ccc1)C(C)(C)C)Cc1[n]2cccc1)C#[N]c1c(cccc1C)C.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
Title of publication	Studies Relevant to the Functional Model of Mo-Cu CODH: In Situ Reactions of Cu(I)-L Complexes with Mo(VI) and Synthesis of Stable Structurally Characterized Heterotetranuclear Mo<sup>VI</sup><sub>2</sub>Cu<sup>I</sup><sub>2</sub> Complex.
Authors of publication	Kaluarachchige Don, Umesh I.; Almaat, Ahmad S.; Ward, Cassandra L.; Groysman, Stanislav
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2023
Journal volume	28
Journal issue	8
Pages of publication	3644
a	13.631 ± 0.0005 Å
b	14.463 ± 0.0006 Å
c	15.8288 ± 0.0006 Å
α	112.847 ± 0.001°
β	92.606 ± 0.001°
γ	109.383 ± 0.001°
Cell volume	2657.65 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
283546 (current)	2023-05-06	cif/ Adding structures of 1569072 via cif-deposit CGI script.	1569072.cif