Crystallography Open Database

Information card for entry 2311514

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Structure parameters

Common name	1S,4S-2,5-diazabicyclo[2.2.1]heptane dihydrobromode
Chemical name	(1<i>S</i>,4<i>S</i>)-2,5-Diazoniabicyclo[2.2.1]heptane dibromide
Formula	C5 H12 Br2 N2
Calculated formula	C5 H12 Br2 N2
SMILES	[C@@H]12[NH2+]C[C@@H]([NH2+]C1)C2.[Br-].[Br-]
Title of publication	Crystal structure of (1<i>S</i>,4<i>S</i>)-2,5-diazo-niabi-cyclo[2.2.1]heptane dibromide.
Authors of publication	Britvin, Sergey N.; Rumyantsev, Andrey M.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1861 - 1865
a	9.7298 ± 0.0006 Å
b	11.8643 ± 0.0005 Å
c	14.4933 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1673.07 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0147
Residual factor for significantly intense reflections	0.0143
Weighted residual factors for significantly intense reflections	0.0351
Weighted residual factors for all reflections included in the refinement	0.0353
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311514.cif
245949	2019-12-25	cif/ Adding structures of 2311514 via cif-deposit CGI script.	2311514.cif