Crystallography Open Database

Information card for entry 1504725

Preview

Coordinates	1504725.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1(10),4(10)-Di-n-hexyl-1,4(3,7)-diphenothiazinacyclohexa-phane
Formula	C40 H46 N2 S2
Calculated formula	C40 H46 N2 S2
SMILES	S1c2cc3ccc2N(c2ccc(cc12)CCc1ccc2N(c4ccc(cc4Sc2c1)CC3)CCCCCC)CCCCCC
Title of publication	Phenothiazinophanes: synthesis, structure, and intramolecular electronic communication.
Authors of publication	Memminger, Karin; Oeser, Thomas; Müller, Thomas J J
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2797 - 2800
a	10.4057 ± 0.0001 Å
b	13.7973 ± 0.0002 Å
c	11.7812 ± 0.0002 Å
α	90°
β	96.178 ± 0.001°
γ	90°
Cell volume	1681.61 ± 0.04 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504725.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504725.cif
42317	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504723, 1504724, 1504725 via cif-deposit CGI script.	1504725.cif