Crystallography Open Database

Information card for entry 4335045

Preview

Coordinates	4335045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H60 N12 O10
Calculated formula	C58 H44 N12 O6
Title of publication	Architectural Spiroligomers Designed for Binuclear Metal Complex Templating
Authors of publication	Shivaiah Vaddypally; Chongsong Xu; Senzhi Zhao; Yanfeng Fan; Christian E. Schafmeister; Michael J. Zdilla
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6457 - 6463
a	12.0686 ± 0.0013 Å
b	17.212 ± 0.0019 Å
c	13.7659 ± 0.0015 Å
α	90°
β	106.286 ± 0.002°
γ	90°
Cell volume	2744.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0941
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179453 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50.	4335045.cif
100949	2014-02-10	cif/ Adding structures of 4335045 via cif-deposit CGI script.	4335045.cif