Crystallography Open Database

Information card for entry 1540404

Preview

Coordinates	1540404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cu N14 O
Calculated formula	C22 H16 Cu N14 O
SMILES	[Cu]1([n]2cccc3c2c2[n]1cccc2cc3)(n1nnnc1c1nccnc1)n1nnnc1c1nccnc1.O
Title of publication	Targeted water soluble copper-tetrazolate complexes: interactions with biomolecules and catecholase like activities.
Authors of publication	Saha, Manideepa; Das, Mriganka; Nasani, Rajendar; Choudhuri, Indrani; Yousufuddin, Muhammed; Nayek, Hari Pada; Shaikh, Mobin M.; Pathak, Biswarup; Mukhopadhyay, Suman
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	46
Pages of publication	20154 - 20167
a	12.3344 ± 0.0008 Å
b	14.2954 ± 0.0009 Å
c	15.4511 ± 0.0005 Å
α	95.631 ± 0.004°
β	107.583 ± 0.004°
γ	108.242 ± 0.006°
Cell volume	2410.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1540404.cif
171112	2015-12-09	cif/ Updating files of 1540404, 1540405 Original log message: Adding full bibliography for 1540404--1540405.cif.	1540404.cif
169702	2015-10-23	cif/ Adding structures of 1540404, 1540405 via cif-deposit CGI script.	1540404.cif