Crystallography Open Database

Information card for entry 7225217

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Coordinates	7225217.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,8aR or 1R,8aS)-1-cyano-2,3-diphenyl-1,8a-dihydroazulene-1-carboxamide
Formula	C25 H20 Cl2 N2 O
Calculated formula	C25 H20 Cl2 N2 O
SMILES	O=C(N)[C@@]1(C(=C(c2ccccc2)C2=CC=CC=C[C@@H]12)c1ccccc1)C#N.ClCCl.O=C(N)[C@]1(C(=C(c2ccccc2)C2=CC=CC=C[C@H]12)c1ccccc1)C#N.ClCCl
Title of publication	Fine-tuning the lifetimes and energy storage capacities of meta-stable vinylheptafulvenes via substitution at the vinyl position
Authors of publication	Cacciarini, Martina; Jevric, Martyn; Elm, Jonas; Petersen, Anne U.; Mikkelsen, Kurt V.; Nielsen, Mogens Brondsted
Journal of publication	RSC Adv.
Year of publication	2016
a	9.125 ± 0.002 Å
b	11.439 ± 0.003 Å
c	11.631 ± 0.003 Å
α	92.611 ± 0.008°
β	107.49 ± 0.008°
γ	111.309 ± 0.008°
Cell volume	1062.3 ± 0.5 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 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	0.0372
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0852
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
182904 (current)	2016-05-12	cif/ Adding structures of 7225217, 7225218 via cif-deposit CGI script.	7225217.cif