Crystallography Open Database

Information card for entry 7058080

Preview

Coordinates	7058080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H64 Br4 Cu4 N6 O15.5
Calculated formula	C46 H64 Br4 Cu4 N6 O15.5
Title of publication	Mapping the working route of phosphate monoester hydrolysis catalyzed by copper based models with special emphasis on the role of oxoanions by experimental and theoretical studies
Authors of publication	Dasgupta, Sanchari; Aullón, Gabriel; Zangrando, Ennio; Das, Debasis
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	6
Pages of publication	2501
a	12.401 ± 0.003 Å
b	19.901 ± 0.006 Å
c	13.776 ± 0.004 Å
α	90°
β	107.718 ± 0.005°
γ	90°
Cell volume	3238.5 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1357
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1518
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	0.973
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
224822 (current)	2019-11-08	cif/ Updating files of 7058080, 7058081 Original log message: Adding full bibliography for 7058080--7058081.cif.	7058080.cif
212977	2019-01-11	cif/ Adding structures of 7058080, 7058081 via cif-deposit CGI script.	7058080.cif