Crystallography Open Database

Information card for entry 7227181

Preview

Coordinates	7227181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12.33 N2 O1.17
Calculated formula	C15 H12 N2 O1.1667
Title of publication	Growing single crystals of small molecules by thermal recrystallization, a viable option even for minute amounts of material?
Authors of publication	Nievergelt, Philipp P.; Spingler, Bernhard
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	142
a	35.2832 ± 0.0009 Å
b	35.2832 ± 0.0009 Å
c	5.20165 ± 0.00013 Å
α	90°
β	90°
γ	120°
Cell volume	5608 ± 0.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191575 (current)	2017-02-04	cif/ Updating files of 7227179, 7227180, 7227181 Original log message: Adding full bibliography for 7227179--7227181.cif.	7227181.cif
188728	2016-11-29	cif/ Adding structures of 7227179, 7227180, 7227181 via cif-deposit CGI script.	7227181.cif