Crystallography Open Database

Information card for entry 7113828

Preview

Coordinates	7113828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64.5 H72 N8 O12.5 S3.5
Calculated formula	C64.5 H64.5 N8 O12.5 S3.5
Title of publication	Macrocyclic diiminodipyrromethane complexes: structural analogues of Pac-Man porphyrins
Authors of publication	Givaja, Gonzalo; Blake, Alexander J.; Wilson, Claire; Schröder, Martin; Love, Jason B.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	19
Pages of publication	2508 - 2509
a	12.9007 ± 0.001 Å
b	16.2779 ± 0.0013 Å
c	18.0091 ± 0.0014 Å
α	75.638 ± 0.001°
β	75.199 ± 0.001°
γ	85.938 ± 0.001°
Cell volume	3542 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.13
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.2392
Weighted residual factors for all reflections included in the refinement	0.2704
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104826
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
209790 (current)	2018-08-16	cif/7/ Updating bibliography in entries 7104824-7104826, 7113826-7113828. Marking entries 7113826-7113828 as duplicates of entries 7104824-7104826.	7113828.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113828.cif
115297	2014-06-02	cif/ Adding structures of 7113826, 7113827, 7113828 via cif-deposit CGI script.	7113828.cif