Crystallography Open Database

Information card for entry 7053754

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Structure parameters

Formula	C30 H29 N2 O2.5
Calculated formula	C30 H29 N2 O2.5
SMILES	c1c(ccc2cc3ccccc3cc12)CC(=O)[O-].c1(ccccc1)[C@@H]([NH3+])[C@@H](c1ccccc1)N.O
Title of publication	Control of circularly polarized luminescence (CPL) properties by supramolecular complexation
Authors of publication	Imai, Yoshitane; Kawano, Kenta; Nakano, Yoko; Kawaguchi, Kakuhiro; Harada, Takunori; Sato, Tomohiro; Fujiki, Michiya; Kuroda, Reiko; Matsubara, Yoshio
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	7
Pages of publication	1110
a	16.2996 ± 0.0018 Å
b	24.9 ± 0.003 Å
c	5.747 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2332.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1029
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7053754.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7053754.cif
96606	2014-01-29	cif/ Adding structures of 7053754 via cif-deposit CGI script.	7053754.cif