Crystallography Open Database

Information card for entry 4513452

Preview

Coordinates	4513452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H42 N12 O2
Calculated formula	C46 H28 N10
Title of publication	Control of Assembly of Dihydropyridyl and Pyridyl Molecules via Directed Hydrogen Bonding.
Authors of publication	Lü, Jian; Han, Li-Wei; Alsmail, Nada H.; Blake, Alexander J.; Lewis, William; Cao, Rong; Schröder, Martin
Journal of publication	Crystal growth & design
Year of publication	2015
Journal volume	15
Journal issue	9
Pages of publication	4219 - 4224
a	16.324 ± 0.003 Å
b	6.872 ± 0.0013 Å
c	21.928 ± 0.004 Å
α	90°
β	101.657 ± 0.003°
γ	90°
Cell volume	2409.1 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90.15 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	0.1416
Residual factor for significantly intense reflections	0.0874
Weighted residual factors for significantly intense reflections	0.2565
Weighted residual factors for all reflections included in the refinement	0.2921
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
170054 (current)	2015-11-06	cif/ Updating files of 4513450, 4513451, 4513452, 4513453 Original log message: Adding full bibliography for 4513450--4513453.cif.	4513452.cif
154581	2015-09-05	cif/ Updating files of 4513450, 4513451, 4513452, 4513453 Original log message: Adding full bibliography for 4513450--4513453.cif.	4513452.cif
152613	2015-07-30	cif/ Adding structures of 4513450, 4513451, 4513452, 4513453 via cif-deposit CGI script.	4513452.cif