Crystallography Open Database

Information card for entry 4507329

Preview

Coordinates	4507329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H41 Cl2 N8 O6
Calculated formula	C37 H41 Cl2 N8 O6
Title of publication	Evidence of Weak Halogen Bonding: New Insights on Itraconazole and its Succinic Acid Cocrystal
Authors of publication	Nonappa,; Lahtinen, Manu; Kolehmainen, Erkki; Haarala, Jorma; Shevchenko, Anna
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	1
Pages of publication	346
a	30.181 ± 0.003 Å
b	5.714 ± 0.0006 Å
c	21.6818 ± 0.0018 Å
α	90°
β	105.111 ± 0.01°
γ	90°
Cell volume	3609.8 ± 0.6 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	5
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	0.0752
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1491
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179609 (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 4/50/73.	4507329.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507329.cif
73921	2013-02-21	cif/ Adding structures of 4507327, 4507328, 4507329, 4507330 via cif-deposit CGI script.	4507329.cif