Crystallography Open Database

Information card for entry 1569986

Preview

Coordinates	1569986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N6 O4
Calculated formula	C21 H26 N6 O4
SMILES	O=C(N[C@@H](c1ccccc1)C)NNC(=O)CC(=O)NNC(=O)N[C@H](c1ccccc1)C
Title of publication	Pathway complexity in fibre assembly: from liquid crystals to hyper-helical gelmorphs.
Authors of publication	Contreras-Montoya, Rafael; Smith, James P.; Boothroyd, Stephen C.; Aguilar, Juan A.; Mirzamani, Marzieh; Screen, Martin A.; Yufit, Dmitry S.; Robertson, Mark; He, Lilin; Qian, Shuo; Kumari, Harshita; Steed, Jonathan W.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	41
Pages of publication	11389 - 11401
a	14.3484 ± 0.0008 Å
b	9.2167 ± 0.0005 Å
c	17.5718 ± 0.0009 Å
α	90°
β	110.049 ± 0.002°
γ	90°
Cell volume	2183 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0932
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287295 (current)	2023-11-06	cif/ Updating files of 1569983, 1569984, 1569985, 1569986, 1569987 Original log message: Adding full bibliography for 1569983--1569987.cif.	1569986.cif
286545	2023-09-27	cif/ Adding structures of 1569983, 1569984, 1569985, 1569986, 1569987 via cif-deposit CGI script.	1569986.cif