Crystallography Open Database

Information card for entry 7219017

7219016 << 7219017 >> 7219018

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Structure parameters

Chemical name	methylselenopyrrole
Formula	C22 H23 N5 Se2
Calculated formula	C22 H23 N5 Se2
SMILES	C(CCCCC)n1nc2c3c4c(n(c3c3n(c5c(c3c2n1)[se]cc5)C)C)cc[se]4
Title of publication	Thienopyrrole and Selenophenopyrrole Donor Fused with Benzotriazole Acceptor: Microwave Assisted Synthesis and Electrochemical Polymerization
Authors of publication	Ghosh, Sirina; Bedi, Anjan; Zade, Sanjio S.
Journal of publication	RSC Adv.
Year of publication	2014
a	9.5962 ± 0.0004 Å
b	14.5492 ± 0.0005 Å
c	15.4086 ± 0.0006 Å
α	90°
β	102.721 ± 0.004°
γ	90°
Cell volume	2098.5 ± 0.14 Å³
Cell temperature	99.98 ± 0.1 K
Ambient diffraction temperature	99.98 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219017.cif
180521	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90.	7219017.cif
128154	2014-12-05	cif/ Adding structures of 7219016, 7219017, 7219018, 7219019 via cif-deposit CGI script.	7219017.cif