Crystallography Open Database

Information card for entry 7216290

Preview

Coordinates	7216290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N O5
Calculated formula	C12 H13 N O5
Title of publication	Molecular tectonics: design of enantiomerically pure single-stranded helical H-bonded molecular networks
Authors of publication	Grosshans, Philippe; Jouaiti, Abdelaziz; Bulach, V�ronique; Planeix, Jean-Marc; Hosseini, Mir Wais; Nicoud, Jean-Fran�ois
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	73
Pages of publication	414
a	6.3603 ± 0.0001 Å
b	7.8252 ± 0.0002 Å
c	23.533 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1171.25 ± 0.04 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.055
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections	1.248
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7216290.cif
115353	2014-06-03	cif/ Adding structures of 7216290, 7216291 via cif-deposit CGI script.	7216290.cif