Crystallography Open Database

Information card for entry 7154437

Preview

Coordinates	7154437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H47 N O3
Calculated formula	C47 H47 N O3
SMILES	O1c2c(C(C)(C)C)cc3Oc4c5c3c2c2c1c(cc1Oc3c(cc6n(c(c5c6c3c21)cc4C(C)(C)C)Cc1ccccc1)C(C)(C)C)C(C)(C)C
Title of publication	Synthesis and properties of unsymmetrical azatrioxa[8]circulenes.
Authors of publication	Plesner, Malene; Hensel, Thomas; Nielsen, Bjarne E.; Kamounah, Fadhil S.; Brock-Nannestad, Theis; Nielsen, Christian B.; Tortzen, Christian G.; Hammerich, Ole; Pittelkow, Michael
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	21
Pages of publication	5937 - 5943
a	15.394 ± 0.0017 Å
b	13.3282 ± 0.0013 Å
c	18.339 ± 0.002 Å
α	90°
β	107.045 ± 0.004°
γ	90°
Cell volume	3597.4 ± 0.7 Å³
Cell temperature	122.15 K
Ambient diffraction temperature	122.15 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	0.0644
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
138844 (current)	2015-06-07	cif/ Updating files of 7154437 Original log message: Adding full bibliography for 7154437.cif.	7154437.cif
135982	2015-05-09	cif/ Adding structures of 7154437 via cif-deposit CGI script.	7154437.cif