Crystallography Open Database

Information card for entry 3500089

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Structure parameters

Chemical name	1-iodo-4-methoxybenzene
Formula	C7 H7 I O
Calculated formula	C7 H7 I O
SMILES	Ic1ccc(OC)cc1
Title of publication	1-iodo-4-methoxybenzene
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2020
a	6.2275 ± 0.0002 Å
b	7.2083 ± 0.0002 Å
c	16.8213 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	755.1 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500089.cif 3500089.hkl
246665	2020-01-11	cif/ hkl/ Adding structures of 3500089 via cif-deposit CGI script.	3500089.cif 3500089.hkl