Crystallography Open Database

Information card for entry 1558226

Preview

Coordinates	1558226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.49 H14 N3.51 O2
Calculated formula	C16.488 H14 N3.51 O2
Title of publication	Controlling thermal expansion within mixed cocrystals by tuning molecular motion capability
Authors of publication	Ding, Xiaodan; Unruh, Daniel K.; Groeneman , Ryan; Hutchins, Kristin M.
Journal of publication	Chemical Science
Year of publication	2020
a	8.0696 ± 0.0002 Å
b	9.7563 ± 0.0003 Å
c	10.8866 ± 0.0003 Å
α	93.656 ± 0.002°
β	106.798 ± 0.003°
γ	113.712 ± 0.003°
Cell volume	735.24 ± 0.04 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	270 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
252959 (current)	2020-06-06	cif/ Adding structures of 1558199, 1558200, 1558201, 1558202, 1558203, 1558204, 1558205, 1558206, 1558207, 1558208, 1558209, 1558210, 1558211, 1558212, 1558213, 1558214, 1558215, 1558216, 1558217, 1558218, 1558219, 1558220, 1558221, 1558222, 1558223, 1558224, 1558225, 1558226, 1558227, 1558228 via cif-deposit CGI script.	1558226.cif