Crystallography Open Database

Information card for entry 1569985

Preview

Coordinates	1569985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 N8 O4
Calculated formula	C25 H32 N8 O4
SMILES	O=C(N[C@H](C)c1ccccc1)NNC(=O)CC(=O)NNC(=O)N[C@H](C)c1ccccc1.N#CC.N#CC.O=C(N[C@@H](C)c1ccccc1)NNC(=O)CC(=O)NNC(=O)N[C@@H](C)c1ccccc1.N#CC.N#CC
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	18.482 ± 0.004 Å
b	9.1899 ± 0.0015 Å
c	17.264 ± 0.003 Å
α	90°
β	108.867 ± 0.004°
γ	90°
Cell volume	2774.7 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.2126
Residual factor for significantly intense reflections	0.1509
Weighted residual factors for significantly intense reflections	0.3806
Weighted residual factors for all reflections included in the refinement	0.4319
Goodness-of-fit parameter for all reflections included in the refinement	1.285
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.	1569985.cif
286545	2023-09-27	cif/ Adding structures of 1569983, 1569984, 1569985, 1569986, 1569987 via cif-deposit CGI script.	1569985.cif