Crystallography Open Database

Information card for entry 4330251

Preview

Coordinates	4330251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 B Cu F4 N4 O4
Calculated formula	C21 H28 B Cu F4 N5 O4
SMILES	[Cu]123([O]=NO1)[n]1c(CC[N]42CCC[N]3(CCC4)CCc2ccc(N(=O)=O)cc2)cccc1.[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	15.442 ± 0.007 Å
b	21.234 ± 0.01 Å
c	14.601 ± 0.007 Å
α	90°
β	99.637 ± 0.007°
γ	90°
Cell volume	4720 ± 4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0796
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	1.206
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
179405 (current)	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.	4330251.cif
88088	2013-09-02	smi/4 Adding SMILES with fixed common simple chemical species in subdir 4	4330251.cif
79502	2013-04-05	cif/ Adding structures of 4330251 via cif-deposit CGI script.	4330251.cif