Crystallography Open Database

Information card for entry 4330255

Preview

Coordinates	4330255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H30 B Cu F4 N3 O2
Calculated formula	C18 H30 B Cu F4 N3 O2
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	11.9825 ± 0.0005 Å
b	12.697 ± 0.0005 Å
c	14.8164 ± 0.0006 Å
α	90°
β	109.849 ± 0.0014°
γ	90°
Cell volume	2120.27 ± 0.15 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.1871
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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.	4330255.cif
79506	2013-04-05	cif/ Adding structures of 4330255 via cif-deposit CGI script.	4330255.cif