Crystallography Open Database

Information card for entry 7228064

Preview

Coordinates	7228064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H39 N12 O14
Calculated formula	C30.5 H39 N12 O14
SMILES	[NH2+]=C(N)c1ccc(cc1)C(c1ccc(C(=[NH2+])N)cc1)(c1ccc(C(=[NH2+])N)cc1)c1ccc(C(=[NH2+])N)cc1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].OC.OC.O
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	11.6729 ± 0.0015 Å
b	11.8954 ± 0.0009 Å
c	26.963 ± 0.002 Å
α	101.982 ± 0.007°
β	91.167 ± 0.008°
γ	90.664 ± 0.008°
Cell volume	3661.1 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1618
Residual factor for significantly intense reflections	0.1386
Weighted residual factors for all reflections	0.3474
Weighted residual factors for significantly intense reflections	0.3309
Weighted residual factors for all reflections included in the refinement	0.3474
Goodness-of-fit parameter for all reflections included in the refinement	0.9703
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7228064.cif
196377	2017-05-06	cif/ Updating files of 7228063, 7228064, 7228065, 7228066, 7228067 Original log message: Adding full bibliography for 7228063--7228067.cif.	7228064.cif
195398	2017-04-13	cif/ Adding structures of 7228063, 7228064, 7228065, 7228066, 7228067 via cif-deposit CGI script.	7228064.cif