Crystallography Open Database

Information card for entry 7210329

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Structure parameters

Formula	C28 H21 N O2
Calculated formula	C28 H21 N O2
SMILES	[O-]C(=O)c1ccc2ccc3cccc4ccc1c2c34.c1(cccc2ccccc12)C[NH3+]
Title of publication	Chiral anthracene fluorescence system using achiral 1-naphthylmethylamine
Authors of publication	Kobayashi, Yuhei; Tanaka, Yuki; Sato, Tomohiro; Fujiki, Michiya; Kuroda, Reiko; Imai, Yoshitane
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	31
Pages of publication	6259
a	18.302 ± 0.006 Å
b	8.68 ± 0.003 Å
c	12.923 ± 0.004 Å
α	90°
β	105.172 ± 0.005°
γ	90°
Cell volume	1981.4 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0826
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210329.cif
180434	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/03.	7210329.cif
87599	2013-08-27	cif/ Adding structures of 7210327, 7210328, 7210329 via cif-deposit CGI script.	7210329.cif