Crystallography Open Database

Information card for entry 7216591

Preview

Coordinates	7216591.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-{4-[4-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl}- 1,1-diphenyl-prop-2-yn-1-ol N,N,N',N'-tetramethylmethylenediamine solvate
Formula	C52 H58 N6 O2
Calculated formula	C52 H58 N6 O2
Title of publication	Chromogenic guest-responsive host compounds which allow rapid guest screening
Authors of publication	Scott, Janet L.; Downie, Andrew P.; Asami, Masaya; Tanaka, Koichi
Journal of publication	CrystEngComm
Year of publication	2002
Journal volume	4
Journal issue	96
Pages of publication	580
a	9.0344 ± 0.0002 Å
b	6.3416 ± 0.0002 Å
c	40.15 Å
α	90°
β	94.456 ± 0.003°
γ	90°
Cell volume	2293.34 ± 0.09 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.1553
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	0.897
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
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216591.cif
116863	2014-06-14	cif/ Adding structures of 7216589, 7216590, 7216591, 7216592 via cif-deposit CGI script.	7216591.cif