Crystallography Open Database

Information card for entry 4502159

Preview

Coordinates	4502159.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TNT : phenanthrene
Chemical name	2,4,6-trinitrotoluene : phenanthrene
Formula	C21 H15 N3 O6
Calculated formula	C21 H15 N3 O6
Title of publication	Cocrystal Engineering of a Prototype Energetic Material: Supramolecular Chemistry of 2,4,6-Trinitrotoluene
Authors of publication	Landenberger, Kira B.; Matzger, Adam J.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	12
Pages of publication	5341
a	7.07587 ± 0.00016 Å
b	9.2294 ± 0.0002 Å
c	27.7299 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1810.93 ± 0.07 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1001
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.2273
Weighted residual factors for all reflections included in the refinement	0.2412
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179552 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/21.	4502159.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502159.cif
36273	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502155, 4502156, 4502157, 4502158, 4502159, 4502160, 4502161, 4502162, 4502163, 4502164, 4502165, 4502166, 4502167, 4502168, 4502169, 4502170, 4502171 via cif-deposit CGI script.	4502159.cif