Crystallography Open Database

Information card for entry 7221749

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Structure parameters

Formula	C12 H17 I3 N4 O4 S
Calculated formula	C12 H17 I3 N4 O4 S
SMILES	[I-](I)I.S(=O)(=O)(N=c1[nH]cccn1)c1ccc([NH3+])cc1.OCCO
Title of publication	Synthesis of tetrahalide dianions directed by crystal engineering
Authors of publication	Pan, F.; Puttreddy, R.; Rissanen, K.; Englert, U.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	35
Pages of publication	6641
a	8.0577 ± 0.0009 Å
b	10.8694 ± 0.0012 Å
c	11.7471 ± 0.0013 Å
α	84.291 ± 0.002°
β	74.23 ± 0.002°
γ	85.792 ± 0.002°
Cell volume	984.05 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
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.	7221749.cif
171030	2015-12-09	cif/ Updating files of 7221744, 7221745, 7221746, 7221747, 7221748, 7221749, 7221750 Original log message: Adding full bibliography for 7221744--7221750.cif.	7221749.cif
153325	2015-08-11	cif/ Adding structures of 7221744, 7221745, 7221746, 7221747, 7221748, 7221749, 7221750 via cif-deposit CGI script.	7221749.cif