Crystallography Open Database

Information card for entry 1569071

Preview

Coordinates	1569071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H21 Br N O
Calculated formula	C9 H21 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	8.7747 ± 0.0006 Å
b	8.8458 ± 0.0006 Å
c	8.9862 ± 0.0005 Å
α	94.525 ± 0.005°
β	105.831 ± 0.005°
γ	117.457 ± 0.007°
Cell volume	578.09 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0766
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1569071.cif
283545	2023-05-06	cif/ Adding structures of 1569069, 1569070, 1569071 via cif-deposit CGI script.	1569071.cif