Crystallography Open Database

Information card for entry 7228066

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Structure parameters

Formula	C29 H32 Br4 N8
Calculated formula	C29 H32 Br4 N8
SMILES	C(=[NH2+])(c1ccc(cc1)C(c1ccc(C(=[NH2+])N)cc1)(c1ccc(C(=[NH2+])N)cc1)c1ccc(C(=[NH2+])N)cc1)N.[Br-].[Br-].[Br-].[Br-]
Title of publication	Mixed halide/oxoanion-templated frameworks
Authors of publication	Morshedi, Mahbod; White, Nicholas G.
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	2367
a	13.3818 ± 0.0003 Å
b	7.1209 ± 0.0001 Å
c	21.9744 ± 0.0004 Å
α	90°
β	95.8782 ± 0.0019°
γ	90°
Cell volume	2082.94 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for all reflections	0.1014
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1014
Goodness-of-fit parameter for all reflections included in the refinement	0.9495
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228066.cif
196377	2017-05-06	cif/ Updating files of 7228063, 7228064, 7228065, 7228066, 7228067 Original log message: Adding full bibliography for 7228063--7228067.cif.	7228066.cif
195398	2017-04-13	cif/ Adding structures of 7228063, 7228064, 7228065, 7228066, 7228067 via cif-deposit CGI script.	7228066.cif