Crystallography Open Database

Information card for entry 4034616

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Coordinates	4034616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 I N2
Calculated formula	C9 H7 I N2
SMILES	c1(ccc(c2cccnc12)I)N
Title of publication	Halogen Bond-Assisted Electron-Catalyzed Atom Economic Iodination of Heteroarenes at Room Temperature.
Authors of publication	Kazi, Imran; Guha, Somraj; Sekar, Govindasamy
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6642 - 6654
a	11.9093 ± 0.0004 Å
b	4.2046 ± 0.0001 Å
c	17.3663 ± 0.0006 Å
α	90°
β	92.247 ± 0.002°
γ	90°
Cell volume	868.93 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0245
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0423
Weighted residual factors for all reflections included in the refinement	0.0442
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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