Crystallography Open Database

Information card for entry 4506703

Preview

Coordinates	4506703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N3 O2
Calculated formula	C20 H21 N3 O2
Title of publication	Crystal Design Approaches for the Synthesis of Paracetamol Co-Crystals
Authors of publication	Srirambhatla, Vijay K.; Kraft, Arno; Watt, Stephen; Powell, Anthony V.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	10
Pages of publication	4870
a	8.9707 ± 0.0004 Å
b	12.8632 ± 0.0006 Å
c	16.8305 ± 0.0007 Å
α	106.068 ± 0.002°
β	95.273 ± 0.002°
γ	95.138 ± 0.002°
Cell volume	1844.87 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.1062
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for all reflections	0.1348
Weighted residual factors for significantly intense reflections	0.0568
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.1024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179603 (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 4/50/67.	4506703.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506703.cif
71769	2013-01-21	cif/ Adding structures of 4506703 via cif-deposit CGI script.	4506703.cif