Crystallography Open Database

Information card for entry 7217279

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Structure parameters

Formula	C23 H24 O2 Se
Calculated formula	C23 H24 O2 Se
SMILES	c1(ccccc1)c1c2CC(COC)(COC)Cc2c(c2ccccc2)[se]1
Title of publication	Phenyl-capped cyclopenta[c]chalcogenophenes: synthesis, crystal structures, electrochemistry and theoretical insights
Authors of publication	Zade, Sanjio S.; Bedi, Anjan; Debnath, Sashi; Chandak, Hemant S.
Journal of publication	RSC Advances
Year of publication	2014
a	34.8342 ± 0.0019 Å
b	5.7765 ± 0.0003 Å
c	22.9523 ± 0.0012 Å
α	90°
β	123.607 ± 0.001°
γ	90°
Cell volume	3846.5 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0572
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	7217279.cif
180503	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 7/21/72.	7217279.cif
120992	2014-07-31	cif/ Adding structures of 7217278, 7217279 via cif-deposit CGI script.	7217279.cif