Crystallography Open Database

Information card for entry 4513453

Preview

Coordinates	4513453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H31 N11 O
Calculated formula	C46 H24 N10
SMILES	n1c(c2ccncc2)c(c(c2ccc(cc2)c2ccc(cc2)c2c(c(nc(c2C#N)c2ccncc2)c2ccncc2)C#N)c(c1c1ccncc1)C#N)C#N
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	7.6989 ± 0.0006 Å
b	27.8771 ± 0.0014 Å
c	34.694 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7446.1 ± 0.9 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295.15 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	0.1629
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1596
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
170054 (current)	2015-11-06	cif/ Updating files of 4513450, 4513451, 4513452, 4513453 Original log message: Adding full bibliography for 4513450--4513453.cif.	4513453.cif
154581	2015-09-05	cif/ Updating files of 4513450, 4513451, 4513452, 4513453 Original log message: Adding full bibliography for 4513450--4513453.cif.	4513453.cif
152613	2015-07-30	cif/ Adding structures of 4513450, 4513451, 4513452, 4513453 via cif-deposit CGI script.	4513453.cif