Crystallography Open Database

Information card for entry 1569987

Preview

Coordinates	1569987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 N6 O6
Calculated formula	C21 H30 N6 O6
SMILES	O=C(N[C@@H](C)c1ccccc1)NNC(=O)CC(=O)NNC(=O)N[C@H](c1ccccc1)C.O.O
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	11.3 ± 0.003 Å
b	4.5408 ± 0.0011 Å
c	21.909 ± 0.005 Å
α	90°
β	90.897 ± 0.007°
γ	90°
Cell volume	1124 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1761
Residual factor for significantly intense reflections	0.1179
Weighted residual factors for significantly intense reflections	0.308
Weighted residual factors for all reflections included in the refinement	0.3656
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
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.	1569987.cif
286545	2023-09-27	cif/ Adding structures of 1569983, 1569984, 1569985, 1569986, 1569987 via cif-deposit CGI script.	1569987.cif