Crystallography Open Database

Information card for entry 4500730

Preview

Coordinates	4500730.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	((RS)-mandelic acid).(acridine)
Formula	C21 H17 N O3
Calculated formula	C21 H17 N O3
SMILES	c1(ccccc1)C(C(=O)O)O.c12ccccc1cc1ccccc1n2
Title of publication	An Investigation of the Hydrogen-Bond Preferences and Co-crystallization Behavior of Three Didonor Compounds.
Authors of publication	Lemmerer, Andreas; Adsmond, Daniel A.; Bernstein, Joel
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	2011
a	10.32 ± 0.003 Å
b	21.133 ± 0.007 Å
c	7.825 ± 0.003 Å
α	90°
β	102.105 ± 0.006°
γ	90°
Cell volume	1668.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0926
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
179538 (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 4/50/07.	4500730.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500730.cif
34612	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500729, 4500730, 4500731 via cif-deposit CGI script.	4500730.cif