Crystallography Open Database

Information card for entry 7039582

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Structure parameters

Formula	C34 H48 B2 F8 N6
Calculated formula	C34 H48 B2 F8 N6
Title of publication	Synthesis and structural characterization of anion complexes with azacalix[2]dipyrrolylmethane: effect of anion charge on the conformation of the macrocycle.
Authors of publication	Guchhait, Tapas; Mani, Ganesan; Schulzke, Carola
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	29
Pages of publication	11781 - 11790
a	11.3232 ± 0.0009 Å
b	12.4132 ± 0.001 Å
c	12.8292 ± 0.001 Å
α	90°
β	98.879 ± 0.002°
γ	90°
Cell volume	1781.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.1914
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.1578
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301849 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure.	7039582.cif
185474	2016-08-07	cif/ Updating files of 7039581, 7039582, 7039583, 7039584, 7039585, 7039586, 7039587, 7039588, 7039589 Original log message: Adding full bibliography for 7039581--7039589.cif.	7039582.cif
183700	2016-06-18	cif/ Adding structures of 7039581, 7039582, 7039583, 7039584, 7039585, 7039586, 7039587, 7039588, 7039589 via cif-deposit CGI script.	7039582.cif