Crystallography Open Database

Information card for entry 4026052

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Structure parameters

Formula	C15 H9 I2 N
Calculated formula	C15 H9 I2 N
SMILES	Ic1nc2c(c(I)c1c1ccccc1)cccc2
Title of publication	Synthesis of 2,4-Diiodoquinolines via the Photochemical Cyclization of o-Alkynylaryl Isocyanides with Iodine
Authors of publication	Takenori Mitamura; Akiya Ogawa
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1163 - 1166
a	8.0176 ± 0.0003 Å
b	9.6736 ± 0.0004 Å
c	10.1393 ± 0.0004 Å
α	106.763 ± 0.0009°
β	96.6662 ± 0.001°
γ	111.509 ± 0.001°
Cell volume	678.47 ± 0.05 Å³
Cell temperature	103.1 K
Ambient diffraction temperature	103.1 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 significantly intense reflections	0.026
Weighted residual factors for all reflections included in the refinement	0.0662
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026052.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026052.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026052.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026052.cif
37462	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4026052 via cif-deposit CGI script.	4026052.cif