Crystallography Open Database

Information card for entry 7233882

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Structure parameters

Formula	C41 H33 Cl2 N O4
Calculated formula	C41 H33 Cl2 N O4
SMILES	Clc1ccc(cc1)c1c(OC)cc2c3c4c5cc(OC)c(c6ccc(Cl)cc6)cc5CCc4c4C(=O)N(C(=O)c4c3CCc2c1)CCC
Title of publication	Tetrahydro[5]helicene-based full-color emission dyes in both solution and solid states: synthesis, structures, photophysical properties and optical waveguide applications
Authors of publication	Meng Li; Wei Yao; Jun-Dao Chen; Hai-Yan Lu; YongSheng Zhao; Chuan-Feng Chen
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	8373 - 8380
a	10.076 ± 0.002 Å
b	10.201 ± 0.002 Å
c	30.956 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3181.8 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233882.cif
218339	2019-09-17	cif/ Adding structures of 7233882 via cif-deposit CGI script.	7233882.cif