Crystallography Open Database

Information card for entry 4330254

Preview

Coordinates	4330254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H47 B Cl Cu N3
Calculated formula	C40 H45 B Cl Cu N3
SMILES	[Cu]12(Cl)[n]3c(CC[N]41CCC[N]2(CCC4)C(C)C)cccc3.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	11.1894 ± 0.0005 Å
b	11.3597 ± 0.0006 Å
c	14.2362 ± 0.0008 Å
α	103.344 ± 0.0014°
β	90.2499 ± 0.0014°
γ	102.542 ± 0.0013°
Cell volume	1715.84 ± 0.15 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	4330254.cif
79505	2013-04-05	cif/ Adding structures of 4330254 via cif-deposit CGI script.	4330254.cif