Crystallography Open Database

Information card for entry 7159075

Preview

Coordinates	7159075.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	asymetrically substituted tripyrrin
Chemical name	1-(3,5-di-tert-butyl)phenylamino-14-(3,5-bis(trifluoromethyl)phenylamino)tripyrrin
Formula	C108 H114 F12 N10
Calculated formula	C108 H114 F12 N10
Title of publication	Double helices of dissymmetrical α,α'-disubstituted tripyrrins.
Authors of publication	Fukuda, Yui; Akamatsu, Yuki; Umetani, Masataka; Kise, Koki; Kato, Kenichi; Osuka, Atsuhiro; Tanaka, Takayuki
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	6
Pages of publication	1158 - 1162
a	14.7295 ± 0.0001 Å
b	15.7269 ± 0.0001 Å
c	22.3191 ± 0.0002 Å
α	108.009 ± 0.0006°
β	104.293 ± 0.0006°
γ	93.4445 ± 0.0006°
Cell volume	4712.21 ± 0.07 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 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	0.05
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
281580 (current)	2023-03-04	cif/ Updating files of 7159075, 7159076 Original log message: Adding full bibliography for 7159075--7159076.cif.	7159075.cif
280320	2023-01-13	cif/ Adding structures of 7159075, 7159076 via cif-deposit CGI script.	7159075.cif