Crystallography Open Database

Information card for entry 4502771

Preview

Coordinates	4502771.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FINISHSRKRK752Pic
Formula	C112 H115 N7 O21
Calculated formula	C112 H113 N7 O21
Title of publication	Pyridine Directed Assembly of Di-O-Alkyl-tris-p-Carboxylatocalix[4]arenes
Authors of publication	Kennedy, Stuart; Dodgson, India E.; Beavers, Christine M.; Teat, Simon J.; Dalgarno, Scott J.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	2
Pages of publication	688
a	16.591 ± 0.0017 Å
b	16.9911 ± 0.0017 Å
c	20.657 ± 0.002 Å
α	87.571 ± 0.002°
β	69.483 ± 0.002°
γ	65.087 ± 0.002°
Cell volume	4908.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1667
Weighted residual factors for all reflections included in the refinement	0.1887
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179558 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27.	4502771.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502771.cif
37754	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4502767, 4502768, 4502769, 4502770, 4502771, 4502772, 4502773, 4502774 via cif-deposit CGI script.	4502771.cif