Crystallography Open Database

Information card for entry 7118403

Preview

Coordinates	7118403.cif
External links	PubChem

Structure parameters

Formula	C60 H36 O12
Calculated formula	C60 H36 O12
SMILES	O=C(O)c1ccc(c2cc3c(cc2c2ccc(cc2)C(=O)O)c2cc(c(cc2c2cc(c(cc32)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)c2ccc(cc2)C(=O)O)cc1
Title of publication	Polymorphs of layered assemblies of hydrogen-bonded hexagonal networks caused by conformational frustration
Authors of publication	Ichiro Hisaki; Nobuaki Ikenaka; Norimitsu Tohnai; Mikiji Miyata
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	300
a	15.4431 ± 0.0003 Å
b	20.9868 ± 0.0004 Å
c	28.0527 ± 0.0006 Å
α	103.362 ± 0.0013°
β	98.9655 ± 0.0011°
γ	105.805 ± 0.001°
Cell volume	8275.7 ± 0.3 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1538
Residual factor for significantly intense reflections	0.1273
Weighted residual factors for significantly intense reflections	0.3619
Weighted residual factors for all reflections included in the refinement	0.389
Goodness-of-fit parameter for all reflections included in the refinement	1.489
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118403.cif
192220	2017-02-17	cif/7 Fixing Z values and formulae	7118403.cif
174376	2016-01-12	cif/ Adding structures of 7118399, 7118400, 7118401, 7118402, 7118403, 7118404 via cif-deposit CGI script.	7118403.cif