Crystallography Open Database

Information card for entry 4330257

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Structure parameters

Formula	C16 H27 B Cu F4 N6
Calculated formula	C16 H27 B Cu F4 N6
SMILES	[Cu]12([n]3c(CC[N]41CCC[N]2(CCC4)C(C)C)cccc3)N=N#N.[B](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	7.4111 ± 0.0005 Å
b	14.7331 ± 0.001 Å
c	9.2356 ± 0.0006 Å
α	90°
β	98.9413 ± 0.0018°
γ	90°
Cell volume	996.17 ± 0.12 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4330257.cif
179405	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/02.	4330257.cif
79508	2013-04-05	cif/ Adding structures of 4330257 via cif-deposit CGI script.	4330257.cif