Crystallography Open Database

Information card for entry 4502772

Preview

Coordinates	4502772.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FINISHSRKRK754PIC
Formula	C124 H127 N9 O20
Calculated formula	C124 H127 N9 O20
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	10.0957 ± 0.0006 Å
b	22.2197 ± 0.0013 Å
c	24.6893 ± 0.0015 Å
α	79.318 ± 0.002°
β	83.082 ± 0.002°
γ	78.796 ± 0.002°
Cell volume	5318.2 ± 0.6 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	0.0925
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
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.	4502772.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502772.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.	4502772.cif