Crystallography Open Database

Information card for entry 4082069

4082068 << 4082069 >> 4082070

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Structure parameters

Formula	C13 H12 N2 Se
Calculated formula	C13 H12 N2 Se
SMILES	N(c2cccc3cccc([Se]C#N)c23)(C)C
Title of publication	Synthesis of Selenenium Ions: Isolation of Highly Conjugated, pH-Sensitive 4,4′-Bis(methylimino)-1,1′-binaphthylene-5-diselenenium(II) Triflate
Authors of publication	Rakesh, Prakul; Singh, Harkesh B.; Butcher, Ray J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7275
a	9.1305 ± 0.0005 Å
b	13.9195 ± 0.0008 Å
c	19.2955 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2452.3 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1808
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	0.663
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4082069.cif
178709	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/20.	4082069.cif
92150	2014-01-12	cif/ Adding structures of 4082066, 4082067, 4082068, 4082069 via cif-deposit CGI script.	4082069.cif