Crystallography Open Database

Information card for entry 4515187

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Structure parameters

Formula	C62 H66 N4 O4 S2
Calculated formula	C62 H66 N4 O4 S2
SMILES	c1(c(cc(c(c1)Sc1cc(O)ccc1)C#N)C#N)Sc1cc(O)ccc1.n1ccc(cc1)/C=C/c1ccc(OCCCCCCCC)cc1.n1ccc(cc1)/C=C/c1ccc(OCCCCCCCC)cc1
Title of publication	Mesogens with Aggregation-Induced Emission Formed by Hydrogen Bonding
Authors of publication	Saccone, Marco; Blanke, Meik; Daniliuc, Constantin G.; Rekola, Heikki; Stelzer, Jacqueline; Priimagi, Arri; Voskuhl, Jens; Giese, Michael
Journal of publication	ACS Materials Letters
Year of publication	2019
Pages of publication	589
a	13.0379 ± 0.0004 Å
b	21.2055 ± 0.0006 Å
c	20.1869 ± 0.0007 Å
α	90°
β	104.64 ± 0.001°
γ	90°
Cell volume	5400 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4515187.cif
220289	2019-10-28	cif/ Adding structures of 4515187 via cif-deposit CGI script.	4515187.cif