Crystallography Open Database

Information card for entry 4512553

Preview

Coordinates	4512553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H56 N2 O4
Calculated formula	C49 H56 N2 O4
SMILES	O=C([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1.[O-]C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH3+]CCCC.[NH3+]C(C)(C)CC
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	13.4479 ± 0.0004 Å
b	25.9325 ± 0.0008 Å
c	24.8064 ± 0.0008 Å
α	90°
β	100.924 ± 0.0014°
γ	90°
Cell volume	8494.2 ± 0.5 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	0.11
Weighted residual factors for all reflections included in the refinement	0.3674
Goodness-of-fit parameter for all reflections included in the refinement	1.206
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4512553.cif
132768	2015-03-04	cif/ Updating files of 4512552, 4512553, 4512554, 4512555, 4512556 Original log message: Adding full bibliography for 4512552--4512556.cif.	4512553.cif
129733	2015-01-17	cif/ Adding structures of 4512553 via cif-deposit CGI script.	4512553.cif