Crystallography Open Database

Information card for entry 2310766

Preview

Coordinates	2310766.cif
Original IUCr paper	HTML

Structure parameters

Formula	C18 H10 Cl2 N2 O4
Calculated formula	C18 H10 Cl2 N2 O4
Title of publication	Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine-chloranilic acid
Authors of publication	Noohinejad, Leila; Mondal, Swastik; Ali, Sk Imran; Dey, Somnath; van Smaalen, Sander; Schönleber, Andreas
Journal of publication	Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials
Year of publication	2015
Journal volume	71
Journal issue	2
Pages of publication	228 - 234
a	12.372 ± 0.0002 Å
b	3.7649 ± 0.0005 Å
c	16.831 ± 0.002 Å
α	90°
β	107.789 ± 0.007°
γ	90°
Cell volume	746.49 ± 0.14 Å³
Cell temperature	139 K
Ambient diffraction temperature	139 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for significantly intense reflections	2.78
Goodness-of-fit parameter for all reflections included in the refinement	2.08
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201409 (current)	2017-09-28	cif/2/31/07/ Updating bibliography in entries 2310762-2310766.	2310766.cif
160952	2015-10-08	cif/ Adding structures of 2310766 via cif-deposit CGI script.	2310766.cif