Crystallography Open Database

Information card for entry 4513220

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Structure parameters

Formula	C30 H32 N6 O6 S2
Calculated formula	C30 H32 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	21.1455 ± 0.0019 Å
b	12.7188 ± 0.0012 Å
c	17.8085 ± 0.0016 Å
α	90°
β	105.078 ± 0.0016°
γ	90°
Cell volume	4624.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1124
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
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.	4513220.cif
140067	2015-07-05	cif/ Updating files of 4513220, 4513221, 4513222 Original log message: Adding full bibliography for 4513220--4513222.cif.	4513220.cif
139291	2015-06-18	cif/ Adding structures of 4513220 via cif-deposit CGI script.	4513220.cif