Crystallography Open Database

Information card for entry 7227923

Preview

Coordinates	7227923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10.85 H22.57 N2 O4
Calculated formula	C10.845 H22.57 N2 O4
Title of publication	Non-equimolar discrete compounds in binary chiral systems of organic substances
Authors of publication	Kotelnikova, Elena N.; Isakov, Anton I.; Lorenz, Heike
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	1851
a	25.7697 ± 0.0014 Å
b	5.2445 ± 0.0002 Å
c	9.6681 ± 0.0006 Å
α	90°
β	97.215 ± 0.005°
γ	90°
Cell volume	1296.29 ± 0.12 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195033 (current)	2017-04-05	cif/ Updating files of 7227922, 7227923 Original log message: Adding full bibliography for 7227922--7227923.cif.	7227923.cif
194465	2017-03-24	cif/ Adding structures of 7227922, 7227923 via cif-deposit CGI script.	7227923.cif