Crystallography Open Database

Information card for entry 1550205

Preview

Coordinates	1550205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 N4 O2
Calculated formula	C22 H38 N4 O2
SMILES	O=C(NC(c1cc(ccc1)C(NC(=O)NCCCC)(C)C)(C)C)NCCCC
Title of publication	Investigating the effect of supramolecular gel phase crystallization on gel nucleation.
Authors of publication	Dawn, Arnab; Mirzamani, Marzieh; Jones, Christopher D.; Yufit, Dmitry S.; Qian, Shuo; Steed, Jonathan W.; Kumari, Harshita
Journal of publication	Soft matter
Year of publication	2018
Journal volume	14
Journal issue	46
Pages of publication	9489 - 9497
a	8.9115 ± 0.0002 Å
b	16.2345 ± 0.0003 Å
c	32.4328 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4692.17 ± 0.17 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1549
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230976 (current)	2019-11-17	cif/ Updating files of 1550205 Original log message: Adding full bibliography for 1550205.cif.	1550205.cif
211867	2018-11-09	cif/ Adding structures of 1550205 via cif-deposit CGI script.	1550205.cif