Crystallography Open Database

Information card for entry 4330258

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Structure parameters

Formula	C21 H28 Cl Cu F6 N3 P
Calculated formula	C21 H28 Cl Cu F6 N3 P
SMILES	[Cu]12[n]3ccccc3CC[N]31CCC[N]2(CCC3)CCc1ccc(Cl)cc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Active Site Models for the CuASite of Peptidylglycine α-Hydroxylating Monooxygenase and Dopamine β-Monooxygenase
Authors of publication	Atsushi Kunishita; Mehmed Z. Ertem; Yuri Okubo; Tetsuro Tano; Hideki Sugimoto; Kei Ohkubo; Nobutaka Fujieda; Shunichi Fukuzumi; Christopher J. Cramer; Shinobu Itoh
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	9465 - 9480
a	7.776 ± 0.01 Å
b	19.53 ± 0.02 Å
c	15.634 ± 0.019 Å
α	90°
β	95.13 ± 0.05°
γ	90°
Cell volume	2365 ± 5 Å³
Cell temperature	153.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4330258.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4330258.cif
79509	2013-04-05	cif/ Adding structures of 4330258 via cif-deposit CGI script.	4330258.cif