Crystallography Open Database

Information card for entry 4509909

Preview

Coordinates	4509909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Br5 N4 O
Calculated formula	C20 H19 Br5 N4 O
SMILES	[Br-].[Br-].Br[Br-]Br.[nH+]1ccccc1c1nc(cc(c1)c1cc[nH+]cc1)c1cccc[nH+]1.O
Title of publication	pH Dependent Formation of Unprecedented Water‒Bromide Cluster in the Bromide Salts of PTP Assisted by Anion−π Interactions: Synthesis, Structure, and DFT Study
Authors of publication	Manna, Prankrishna; Seth, Saikat Kumar; Bauzá, Antonio; Mitra, Monojit; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	747
a	7.791 ± 0.002 Å
b	9.064 ± 0.002 Å
c	16.531 ± 0.005 Å
α	86.551 ± 0.007°
β	85.974 ± 0.007°
γ	78.416 ± 0.008°
Cell volume	1139.5 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179635 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99.	4509909.cif
104122	2014-03-10	cif/ Adding structures of 4509909 via cif-deposit CGI script.	4509909.cif