Crystallography Open Database

Information card for entry 4508783

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Structure parameters

Formula	C42 H29 N O2
Calculated formula	C42 H29 N O2
SMILES	C123c4ccccc4C(c4c1cccc4)C1c4ccccc4C2(c2ccccc12)C(=O)N([C@H](c1c2c(ccc1)cccc2)C)C3=O
Title of publication	Phase-Dependent Emission of Naphthalene−Anthracene-Based Concave-Shaped Molecules
Authors of publication	Masu, Hyuma; Mizutani, Ikuko; Ono, Yohei; Kishikawa, Keiki; Azumaya, Isao; Yamaguchi, Kentaro; Kohmoto, Shigeo
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	9
Pages of publication	2086
a	10.2222 ± 0.0015 Å
b	11.1071 ± 0.0016 Å
c	13.4859 ± 0.0019 Å
α	90°
β	92.113 ± 0.002°
γ	90°
Cell volume	1530.1 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508783.cif
179623	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87.	4508783.cif
96925	2014-01-29	cif/ Adding structures of 4508780, 4508781, 4508782, 4508783 via cif-deposit CGI script.	4508783.cif