Crystallography Open Database

Information card for entry 4507327

Preview

Coordinates	4507327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H38 Cl2 N8 O4
Calculated formula	C35 H38 Cl2 N8 O4
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	8.5388 ± 0.0005 Å
b	20.0776 ± 0.0014 Å
c	20.86 ± 0.0008 Å
α	73.33 ± 0.005°
β	88.861 ± 0.004°
γ	79.034 ± 0.005°
Cell volume	3361.1 ± 0.3 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4507327.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507327.cif
73921	2013-02-21	cif/ Adding structures of 4507327, 4507328, 4507329, 4507330 via cif-deposit CGI script.	4507327.cif