Crystallography Open Database

Information card for entry 7241907

7241906 << 7241907 >> 7241908

Preview

Coordinates	7241907.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-Chloropiperidine_monohydrate
Formula	C5 H12 Cl N O
Calculated formula	C5 H12 Cl N O
SMILES	ClC1CCNCC1.O
Title of publication	Intermolecular interactions in hydrates of 4-methylpiperidine and 4-chloropiperidine ‒ a structural and computational study
Authors of publication	Socha, Paweł; Prus, Bernadeta; Dobrzycki, Łukasz; Boese, Roland; Cyrański, Michał K.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	5
Pages of publication	1251 - 1262
a	5.2628 ± 0.0002 Å
b	25.4439 ± 0.0014 Å
c	5.2264 ± 0.0003 Å
α	90°
β	96.777 ± 0.002°
γ	90°
Cell volume	694.96 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0393
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.32
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262574 (current)	2021-03-05	cif/ Updating files of 7241907, 7241908, 7241909, 7241910, 7241911, 7241912, 7241913, 7241914 Original log message: Adding full bibliography for 7241907--7241914.cif.	7241907.cif
260027	2020-12-20	cif/ Adding structures of 7241907, 7241908, 7241909, 7241910, 7241911, 7241912, 7241913, 7241914 via cif-deposit CGI script.	7241907.cif