Crystallography Open Database

Information card for entry 4517061

Preview

Coordinates	4517061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 N2 O4 S2
Calculated formula	C31 H26 N2 O4 S2
SMILES	C1(=O)C2=C(C(=O)N1C1CCC1)SC1=C(C(=O)N(C1=O)C1CCC1)S2.c1(c2ccccc2cc2ccccc12)C
Title of publication	Cooperativity and Feedback Mechanisms in the Single-Crystal-to-Single-Crystal Solid-State Diels‒Alder Reaction of 9-Methylanthracene with Bis(N-cyclobutylimino)-1,4-dithiin
Authors of publication	Khorasani, Sanaz; Fernandes, Manuel A.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	12
Pages of publication	5499
a	7.3823 ± 0.0003 Å
b	8.4674 ± 0.0003 Å
c	10.4894 ± 0.0004 Å
α	77.886 ± 0.001°
β	86.838 ± 0.002°
γ	87.937 ± 0.002°
Cell volume	639.9 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0975
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
239718 (current)	2019-11-24	cif/ Adding structures of 4517061 via cif-deposit CGI script.	4517061.cif