Crystallography Open Database

Information card for entry 7213188

Preview

Coordinates	7213188.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Chemical name	N,N'-bis(9-phenyl-9-xanthenyl)-ethylenediamine.tetrahydrofuran inclusion complex
Formula	C44 H40 N2 O3
Calculated formula	C44 H40 N2 O3
SMILES	c1cccc2C(c3ccccc3Oc12)(NCCNC1(c2ccccc2Oc2ccccc12)c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Synthesis of N,N′-bis(9-phenylxanthen-9-yl)ethylenediamine and an investigation of its host‒guest inclusion potential
Authors of publication	Barton, Benita; Caira, Mino R.; McCleland, Cedric W.; Taljaard, Benjamin
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2000
Journal issue	4
Pages of publication	865
a	9.525 ± 0.002 Å
b	14.705 ± 0.003 Å
c	24.448 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3424.3 ± 1.2 Å³
Cell temperature	243 ± 1 K
Ambient diffraction temperature	243 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1599
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	0.945
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180462 (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 7/21/31.	7213188.cif
95865	2014-01-28	cif/ Adding structures of 7213188 via cif-deposit CGI script.	7213188.cif