Crystallography Open Database

Information card for entry 7118753

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Structure parameters

Formula	C13 H16 Cl2 N4 O3
Calculated formula	C13 H16 Cl2 N4 O3
SMILES	Oc1cc(O)ccc1N=[NH+]c1ccc(cc1)C(=[NH2+])N.O.[Cl-].[Cl-]
Title of publication	Triggering autocatalytic reaction by host-guest interactions.
Authors of publication	Sashuk, Volodymyr; Butkiewicz, Helena; Fiałkowski, Marcin; Danylyuk, Oksana
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	22
Pages of publication	4191 - 4194
a	6.9732 ± 0.0002 Å
b	15.0872 ± 0.0003 Å
c	14.2862 ± 0.0004 Å
α	90°
β	95.411 ± 0.002°
γ	90°
Cell volume	1496.3 ± 0.07 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118753.cif
181523	2016-04-05	cif/ Updating files of 7118753, 7118754, 7118755, 7118756 Original log message: Adding full bibliography for 7118753--7118756.cif.	7118753.cif
176485	2016-02-17	cif/ Adding structures of 7118753, 7118754, 7118755, 7118756 via cif-deposit CGI script.	7118753.cif