Crystallography Open Database

Information card for entry 4500179

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Structure parameters

Common name	cyheptamide saccharin
Formula	C23 H20 N2 O4 S
Calculated formula	C23 H20 N2 O4 S
SMILES	S1(=O)(=O)NC(=O)c2c1cccc2.c12C(c3ccccc3CCc2cccc1)C(=O)N
Title of publication	Relative Enthalpy of Formation for Co-Crystals of Small Organic Molecules
Authors of publication	Oliveira, Mark A.; Peterson, Matthew L.; Davey, Roger J.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	2
Pages of publication	449
a	7.7883 ± 0.0003 Å
b	24.709 ± 0.0009 Å
c	10.5827 ± 0.0004 Å
α	90°
β	106.951 ± 0.002°
γ	90°
Cell volume	1948.07 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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.	4500179.cif
179532	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 4/50/01.	4500179.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500179.cif
34385	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500179 via cif-deposit CGI script.	4500179.cif