Crystallography Open Database

Information card for entry 4517204

Preview

Coordinates	4517204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H24 N2 O5 S2
Calculated formula	C37 H24 N2 O5 S2
Title of publication	Supramolecular Inhibition of [4 + 2] Diels‒Alder Reactions in Charge-Transfer Crystals
Authors of publication	Botes, Delbert S.; Khorasani, Sanaz; Duminy, Welni; Levendis, Demetrius C.; Fernandes, Manuel A.
Journal of publication	Crystal Growth & Design
Year of publication	2019
Journal volume	20
Journal issue	1
Pages of publication	291
a	8.161 ± 0.0006 Å
b	7.3167 ± 0.0005 Å
c	25.7134 ± 0.0014 Å
α	90°
β	98.197 ± 0.003°
γ	90°
Cell volume	1519.7 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
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	0.1111
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	0.91
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
246542 (current)	2020-01-04	cif/ Updating files of 4517199, 4517200, 4517201, 4517202, 4517203, 4517204, 4517205, 4517206, 4517207, 4517208, 4517209, 4517210, 4517211, 4517212 Original log message: Adding full bibliography for 4517199--4517212.cif.	4517204.cif
245221	2019-12-17	cif/ Adding structures of 4517199, 4517200, 4517201, 4517202, 4517203, 4517204, 4517205, 4517206, 4517207, 4517208, 4517209, 4517210, 4517211, 4517212 via cif-deposit CGI script.	4517204.cif