Crystallography Open Database

Information card for entry 7225890

Preview

Coordinates	7225890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Br Cl N4 O8
Calculated formula	C14 H18 Br Cl N4 O8
SMILES	Br[C@H](CC(=O)O)C(=O)[O-].Cl[C@H](C(=O)[O-])CC(=O)O.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1
Title of publication	Accessing Centnerszwer's quasiracemate ‒ molecular shape controlled molecular recognition
Authors of publication	Spaniol, Jacqueline M.; Wheeler, Kraig A.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	69
Pages of publication	64921
a	8.1185 ± 0.0008 Å
b	8.2996 ± 0.0008 Å
c	8.8998 ± 0.0009 Å
α	100.911 ± 0.005°
β	106.931 ± 0.005°
γ	117.952 ± 0.004°
Cell volume	467.58 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.141
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184384 (current)	2016-07-12	cif/ Adding structures of 7225885, 7225886, 7225887, 7225888, 7225889, 7225890, 7225891 via cif-deposit CGI script.	7225890.cif