Crystallography Open Database

Information card for entry 4325681

Preview

Coordinates	4325681.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,3-bis(meso-tetratolyl-2-aza-21-carbaporphyrin) dihydrochloride
Formula	C101 H81 Cl17 N8
Calculated formula	C101 H81 Cl17 N8
Title of publication	Protonated N-Confused Porphyrin Dimer: Formation, Structure, and Guest Binding
Authors of publication	Piotr J. Chmielewski; Marta Siczek; Ludmiła Szterenberg
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	6719 - 6736
a	20.632 ± 0.003 Å
b	19.729 ± 0.003 Å
c	23.833 ± 0.003 Å
α	90°
β	101.088 ± 0.011°
γ	90°
Cell volume	9520 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1267
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2042
Weighted residual factors for all reflections included in the refinement	0.2219
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179359 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/56.	4325681.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325681.cif
44754	2012-03-17	../uploads/cif-deposit/cod/cif Adding structures of 4325681 via cif-deposit CGI script.	4325681.cif