Crystallography Open Database

Information card for entry 4318813

Preview

Coordinates	4318813.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tp(CM)Zn-X*(9-Et-A)
Chemical name	Hydrotrsi(3-cumyl-5-methyl-pyrazol-1-yl)borato-zinc-xanthinate-(9-ethyladenine)
Formula	C63 H70 B N15 O2 Zn
Calculated formula	C63 H70 B N15 O2 Zn
SMILES	[Zn]12([n]3n(c(cc3c3ccc(cc3)C(C)C)C)[BH](n3[n]1c(cc3C)c1ccc(cc1)C(C)C)n1[n]2c(cc1C)c1ccc(cc1)C(C)C)n1cnc2c1C(=O)NC(=O)N2.c1ccccc1.c1ccccc1.n1cnc2c(c1N)ncn2CC
Title of publication	Pyrazolylborate-Zinc-Nucleobase-Complexes, 3:1 Base Pairing Studies
Authors of publication	Dirk Badura; Heinrich Vahrenkamp
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	6020 - 6027
a	16.071 ± 0.003 Å
b	14.018 ± 0.002 Å
c	28.566 ± 0.004 Å
α	90°
β	102.483 ± 0.004°
γ	90°
Cell volume	6283.3 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.389
Residual factor for significantly intense reflections	0.093
Weighted residual factors for significantly intense reflections	0.2047
Weighted residual factors for all reflections included in the refinement	0.3133
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
179268 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/88.	4318813.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318813.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318813.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4318813.cif
15539	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318813 via cif-deposit CGI script.	4318813.cif