Crystallography Open Database

Information card for entry 1545007

Preview

Coordinates	1545007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H96 Cl2 Mg N4 O30
Calculated formula	C52 H60 Cl2 Mg N4 O30
Title of publication	Thermal annealing behaviour and gel to crystal transition of a low molecular weight hydrogelator.
Authors of publication	Barker, Emily C.; Martin, Adam D.; Garvey, Christopher J.; Goh, Ching Yong; Jones, Franca; Mocerino, Mauro; Skelton, Brian W.; Ogden, Mark I.; Becker, Thomas
Journal of publication	Soft matter
Year of publication	2017
Journal volume	13
Journal issue	5
Pages of publication	1006 - 1011
a	14.1242 ± 0.0001 Å
b	14.1242 ± 0.0001 Å
c	16.617 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3314.98 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	75
Hermann-Mauguin space group symbol	P 4
Hall space group symbol	P 4
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2396
Weighted residual factors for all reflections included in the refinement	0.2406
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191768 (current)	2017-02-04	cif/ Updating files of 1545007 Original log message: Adding full bibliography for 1545007.cif.	1545007.cif
189963	2017-01-06	cif/ Adding structures of 1545007 via cif-deposit CGI script.	1545007.cif