Crystallography Open Database

Information card for entry 7157305

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Structure parameters

Formula	C14 H8 I2 N2
Calculated formula	C14 H8 I2 N2
Title of publication	Hypervalent iodine promoted ortho diversification: 2-aryl benzimidazole, quinazoline and imidazopyridine as directing templates.
Authors of publication	Saha, Moumita; Das, Asish R.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	5
Pages of publication	941 - 955
a	7.7487 ± 0.0017 Å
b	8.3925 ± 0.0019 Å
c	21.639 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1407.2 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.02
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157305.cif
249030	2020-03-05	cif/ Updating files of 7157305, 7157306 Original log message: Adding full bibliography for 7157305--7157306.cif.	7157305.cif
246729	2020-01-11	cif/ Adding structures of 7157305, 7157306 via cif-deposit CGI script.	7157305.cif