Crystallography Open Database

Information card for entry 7216617

Preview

Coordinates	7216617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H58 N2 O3
Calculated formula	C31 H58 N2 O3
SMILES	[O-]C1=CC(=O)C(NCCCCCCCCCCCC)=CC1=[NH+]CCCCCCCCCCCC.OC
Title of publication	Rapid and facile solvent-free mechanosynthesis in a cell lysis mill: preparation and mechanochemical complexation of aminobenzoquinones
Authors of publication	Fang, Yuan; Salamé, Nadime; Woo, Simon; Bohle, D. Scott; Friščić, Tomislav; Cuccia, Louis A.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	31
Pages of publication	7180
a	6.6943 ± 0.0006 Å
b	15.4475 ± 0.0015 Å
c	15.5647 ± 0.0015 Å
α	94.626 ± 0.001°
β	98.453 ± 0.001°
γ	101.528 ± 0.001°
Cell volume	1549.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0917
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.202
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
180497 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66.	7216617.cif
121592	2014-08-08	cif/ Updating files of 7216617 Original log message: Adding full bibliography for 7216617.cif.	7216617.cif
117675	2014-06-15	cif/ Adding structures of 7216617 via cif-deposit CGI script.	7216617.cif