Crystallography Open Database

Information card for entry 4512556

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Structure parameters

Formula	C48 H54 N2 O4
Calculated formula	C48 H54 N2 O4
SMILES	[O-]C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.O=C([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH3+]CCCC.[NH3+]C(C)(C)C
Title of publication	Chirality Generation in Supramolecular Clusters: Analogues of Octacoordinated Polyhedrons
Authors of publication	Sasaki, Toshiyuki; Ida, Yoko; Yuge, Tetsuharu; Yamamoto, Atsushi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	658
a	13.419 Å
b	25.736 Å
c	24.798 Å
α	90°
β	100.684°
γ	90°
Cell volume	8415.56 Å³
Cell temperature	213.1 K
Ambient diffraction temperature	213.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.246
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4512556.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4512556.cif
132768	2015-03-04	cif/ Updating files of 4512552, 4512553, 4512554, 4512555, 4512556 Original log message: Adding full bibliography for 4512552--4512556.cif.	4512556.cif
129736	2015-01-17	cif/ Adding structures of 4512556 via cif-deposit CGI script.	4512556.cif