Crystallography Open Database

Information card for entry 7116127

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Coordinates	7116127.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	catechol, 2,2'-tpcb
Chemical name	1,2-dihydroxybenzene, rctt-tetrakis(2-pyridyl)cyclobutane
Formula	C42 H38 N4 O6
Calculated formula	C42 H38 N4 O6
Title of publication	Two act as one: unexpected dimers of catechol direct a solid-state [2+2] photodimerization in a six-component hydrogen-bonded assembly
Authors of publication	Giannis S. Papaefstathiou; Andrew J. E. Duncan; Leonard R. MacGillivray
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15960
a	11.9841 ± 0.0012 Å
b	12.6106 ± 0.0013 Å
c	13.7902 ± 0.0014 Å
α	109.918 ± 0.005°
β	103.137 ± 0.005°
γ	102.958 ± 0.005°
Cell volume	1801.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1776
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116127.cif
129083	2014-12-26	cif/ Adding structures of 7116125, 7116126, 7116127 via cif-deposit CGI script.	7116127.cif