Crystallography Open Database

Information card for entry 4506702

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Structure parameters

Formula	C29 H32 N4 O5
Calculated formula	C29 H32 N4 O5
SMILES	c1(ccc(cc1)O)NC(=O)C.c1(ccc(cc1)O)NC(=O)C.c1cc(ccn1)/C=C/c1ccncc1.CO
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	9.0546 ± 0.0018 Å
b	10.624 ± 0.002 Å
c	14.316 ± 0.003 Å
α	82.97 ± 0.03°
β	89.69 ± 0.03°
γ	73.85 ± 0.03°
Cell volume	1312.3 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0474
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for all reflections	0.0553
Weighted residual factors for significantly intense reflections	0.0434
Weighted residual factors for all reflections included in the refinement	0.0434
Goodness-of-fit parameter for all reflections included in the refinement	1.1173
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4506702.cif
179603	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.	4506702.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506702.cif
71768	2013-01-21	cif/ Adding structures of 4506702 via cif-deposit CGI script.	4506702.cif