Crystallography Open Database

Information card for entry 7241954

7241953 << 7241954 >> 7241955

Preview

Coordinates	7241954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Cl5 N O
Calculated formula	C12 H8 Cl5 N O
SMILES	Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl.n1ccc(cc1)C
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	7.3922 ± 0.00003 Å
b	8.9272 ± 0.00008 Å
c	13.6524 ± 0.00009 Å
α	100.317 ± 0.014°
β	118.354 ± 0.009°
γ	103.641 ± 0.009°
Cell volume	724.49 ± 0.13 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Cell measurement pressure	0.21 kPa
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.163
Residual factor for significantly intense reflections	0.1389
Weighted residual factors for all reflections	0.4195
Weighted residual factors for significantly intense reflections	0.389
Weighted residual factors for all reflections included in the refinement	0.4195
Goodness-of-fit parameter for all reflections included in the refinement	1.714
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261600 (current)	2021-02-05	cif/ Updating files of 7241947, 7241948, 7241949, 7241950, 7241951, 7241952, 7241953, 7241954, 7241955, 7241956 Original log message: Adding full bibliography for 7241947--7241956.cif.	7241954.cif
260126	2020-12-24	cif/ Adding structures of 7241947, 7241948, 7241949, 7241950, 7241951, 7241952, 7241953, 7241954, 7241955, 7241956 via cif-deposit CGI script.	7241954.cif