Crystallography Open Database

Information card for entry 7212772

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Structure parameters

Formula	C48 H42
Calculated formula	C48 H42
SMILES	C1(=C(c2ccc(c3ccc(C(=C(c4ccc(c5ccc(C(=C(c6ccc(c7ccc1cc7)cc6)C)C)cc5)cc4)C)C)cc3)cc2)C)C
Title of publication	Polymorphism or pseudopolymorphism of a macrocyclic compound: helical structure, layered structure and pseudorotaxane constructed by weak intermolecular interactions
Authors of publication	Tohaya, Taichi; Katagiri, Kosuke; Katoh, Junya; Masu, Hyuma; Tominaga, Masahide; Azumaya, Isao
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3493
a	15.071 ± 0.017 Å
b	15.071 ± 0.017 Å
c	28.95 ± 0.04 Å
α	90°
β	90°
γ	120°
Cell volume	5695 ± 12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	2
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.1078
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1885
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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
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.	7212772.cif
180458	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 7/21/27.	7212772.cif
93272	2014-01-12	cif/ Adding structures of 7212772, 7212773, 7212774, 7212775 via cif-deposit CGI script.	7212772.cif