Crystallography Open Database

Information card for entry 1507447

Preview

Coordinates	1507447.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	01059
Chemical name	CalixPyBz
Formula	C100 H112 N8 O8
Calculated formula	C100 H112 N8 O8
Title of publication	Calix[4]arenes Linked to Multiple Bidentate N-Donors: Potential Ligands for Synthetic Modeling of Multinuclear Metalloenzymes
Authors of publication	Spencer, Douglas J. E.; Johnson, Bryan J.; Johnson, Brian J.; Tolman, William B.
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	8
Pages of publication	1391
a	31.382 ± 0.009 Å
b	14.509 ± 0.005 Å
c	19.533 ± 0.006 Å
α	90°
β	101.269 ± 0.006°
γ	90°
Cell volume	8722 ± 5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1517
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	1507447.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507447.cif
53972	2012-04-20	cif/ Adding structures of 1507447 via cif-deposit CGI script.	1507447.cif