Crystallography Open Database

Information card for entry 4513222

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Structure parameters

Formula	C24 H28 N6 O6 S2
Calculated formula	C24 H28 N6 O6 S2
Title of publication	Strong Intermolecular Electronic Coupling of Chromophores Confined in Hydrogen-Bonded Frameworks
Authors of publication	Adachi, Takuji; Connors, David M.; Xiao, Wenchang; Hu, Chunhua; Ward, Michael D.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	7
Pages of publication	3366
a	21.79 ± 0.001 Å
b	7.585 ± 0.0003 Å
c	16.3519 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2702.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513222.cif
140067	2015-07-05	cif/ Updating files of 4513220, 4513221, 4513222 Original log message: Adding full bibliography for 4513220--4513222.cif.	4513222.cif
139293	2015-06-18	cif/ Adding structures of 4513222 via cif-deposit CGI script.	4513222.cif