Crystallography Open Database

Information card for entry 7241948

7241947 << 7241948 >> 7241949

Preview

Coordinates	7241948.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-methylpyridine pentachlorophenol
Formula	C12 H8 Cl5 N O
Calculated formula	C12 H8 Cl5 N O
Title of publication	Suppression of isotopic polymorphism
Authors of publication	Funnell, Nicholas P.; Allan, David R.; Maloney, Andrew G. P.; Smith, Ronald I.; Wilson, Cameron J. G.; Parsons, Simon
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	4
Pages of publication	769 - 776
a	3.86184 ± 0.00017 Å
b	27.587 ± 0.0014 Å
c	13.0065 ± 0.0005 Å
α	90°
β	95.678 ± 0.004°
γ	90°
Cell volume	1378.87 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for all reflections	0.1232
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	0.9623
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7241948.html