Crystallography Open Database

Information card for entry 4504402

Preview

Coordinates	4504402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 N2 O6
Calculated formula	C29 H34 N2 O6
SMILES	c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].[C@H]1([C@H](CCCC1)[NH3+])[NH3+].OC.O
Title of publication	Tunable Two-Component Host System with Multiple Chiral Points Composed of Cyclohexanediamine and 1,1‘-Binaphthyl-2,2‘-dicarboxylic Acid
Authors of publication	Imai, Yoshitane; Kawaguchi, Kakuhiro; Murata, Katuzo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	9
Pages of publication	1676
a	8.9189 ± 0.0005 Å
b	10.2904 ± 0.0005 Å
c	27.9198 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2562.5 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179579 (current)	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 4/50/44.	4504402.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504402.cif
45108	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504402, 4504403, 4504404 via cif-deposit CGI script.	4504402.cif