Crystallography Open Database

Information card for entry 4115007

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Structure parameters

Common name	Indene 3c
Formula	C22 H12 F8 N2
Calculated formula	C22 H12 F8 N2
SMILES	c1c(c(cc2c1C(=C(C2)c1c(c(F)nc(c1F)F)F)Cc1c(c(F)nc(c1F)F)F)C)C
Title of publication	C1-C5 Photochemical Cyclization of Enediynes
Authors of publication	Igor V. Alabugin; Serguei V. Kovalenko
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9052 - 9053
a	22.133 ± 0.003 Å
b	8.1435 ± 0.0012 Å
c	22.136 ± 0.003 Å
α	90°
β	107.488 ± 0.003°
γ	90°
Cell volume	3805.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
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.	4115007.cif
178921	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 4/11/50.	4115007.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115007.cif
68393	2012-10-26	cif/ Adding structures of 4115007 via cif-deposit CGI script.	4115007.cif