Crystallography Open Database

Information card for entry 4509910

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Structure parameters

Formula	C20 H23 Br3 N4 O3
Calculated formula	C20 H23 Br3 N4 O3
SMILES	[Br-].[Br-].[Br-].c1(cc(nc(c2[nH+]cccc2)c1)c1[nH+]cccc1)c1cc[nH+]cc1.O.O.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	8.6394 ± 0.0011 Å
b	25.895 ± 0.003 Å
c	12.1559 ± 0.0011 Å
α	90°
β	124.25 ± 0.006°
γ	90°
Cell volume	2247.9 ± 0.5 Å³
Number of distinct elements	5
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	0.063
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509910.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4509910.cif
104123	2014-03-10	cif/ Adding structures of 4509910 via cif-deposit CGI script.	4509910.cif