Crystallography Open Database

Information card for entry 1558027

Preview

Coordinates	1558027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 N4
Calculated formula	C24 H20 N4
SMILES	c1ncc(cn1)[C@H]1[C@H](c2ccccc2)[C@H](c2cncnc2)[C@H]1c1ccccc1
Title of publication	Rotation of a helical coordination polymer by mechanical grinding.
Authors of publication	Rath, Bibhuti Bhusan; Kole, Goutam Kumar; Morris, Samuel Alexander; Vittal, Jagadese J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	46
Pages of publication	6289 - 6292
a	10.4634 ± 0.0005 Å
b	8.3919 ± 0.0004 Å
c	10.5935 ± 0.0006 Å
α	90°
β	98.999 ± 0.002°
γ	90°
Cell volume	918.74 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.056
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
253794 (current)	2020-07-06	cif/ Updating files of 1558026, 1558027 Original log message: Adding full bibliography for 1558026--1558027.cif.	1558027.cif
251870	2020-05-07	cif/ Adding structures of 1558026, 1558027 via cif-deposit CGI script.	1558027.cif