Crystallography Open Database

Information card for entry 1569069

Preview

Coordinates	1569069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H19 Br N O
Calculated formula	C8 H19 Br N O
Title of publication	Insight into the structure and transport properties of pyrrolidinium-based geminal dicationic-organic ionic crystals: unravelling the role of alkyl-chain length.
Authors of publication	Mahapatra, Amita; Samantara, Aneeya K.; Barik, Sahadev; Sahoo, Malaya K.; Behera, J. N.; Sarkar, Moloy
Journal of publication	Soft matter
Year of publication	2023
Journal volume	19
Journal issue	19
Pages of publication	3510 - 3518
a	8.2705 ± 0.0003 Å
b	8.3119 ± 0.0004 Å
c	8.6304 ± 0.0004 Å
α	81.434 ± 0.004°
β	78.227 ± 0.004°
γ	66.545 ± 0.004°
Cell volume	531.3 ± 0.04 Å³
Cell temperature	294.6 ± 0.5 K
Ambient diffraction temperature	294.6 ± 0.5 K
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	0.0401
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
284347 (current)	2023-06-05	cif/ Updating files of 1569069, 1569070, 1569071 Original log message: Adding full bibliography for 1569069--1569071.cif.	1569069.cif
283545	2023-05-06	cif/ Adding structures of 1569069, 1569070, 1569071 via cif-deposit CGI script.	1569069.cif