Crystallography Open Database

Information card for entry 4113044

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Structure parameters

Common name	BpqSeNO
Formula	C72 H83 N O Se
Calculated formula	C72 H83 N O Se
Title of publication	Isolation of a Se-Nitrososelenol: A New Class of Reactive Nitrogen Species Relevant to Protein Se-Nitrosation
Authors of publication	Keiichi Shimada; Kei Goto; Takayuki Kawashima; Nozomi Takagi; Yoong-Kee Choe; Shigeru Nagase
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	13238 - 13239
a	14.157 ± 0.007 Å
b	15.14 ± 0.007 Å
c	16.707 ± 0.008 Å
α	70.865 ± 0.016°
β	87.95 ± 0.02°
γ	69.166 ± 0.013°
Cell volume	3149 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113044.cif
178901	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113044.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113044.cif
65464	2012-09-05	cif/ Adding structures of 4113044 via cif-deposit CGI script.	4113044.cif