Crystallography Open Database

Information card for entry 7051831

Preview

Coordinates	7051831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H57 Cl9 F6 N9 O8 P
Calculated formula	C60 H46 F6 N9 O6 P
SMILES	[P](F)(F)(F)(F)(F)[F-].[NH4+].O(c1c2c(c(OC)c3nc4c(nc13)c1c3c4cccc3ccc1)CN1C3(N(C2)C(=O)N2C3(N(C1=O)Cc1c(OC)c3nc4c(nc3c(OC)c1C2)c1c2c4cccc2ccc1)c1ccccc1)c1ccccc1)C
Title of publication	Modulation and binding properties of extended glycoluril molecular clips
Authors of publication	Polavarapu, Prasad; Melander, Helena; Langer, Vratislav; Gogoll, Adolf; Grennberg, Helena
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	4
Pages of publication	643
a	13.8819 ± 0.0008 Å
b	15.8365 ± 0.0009 Å
c	16.0976 ± 0.0009 Å
α	95.4 ± 0.001°
β	97.683 ± 0.001°
γ	91.18 ± 0.001°
Cell volume	3489.6 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
180072 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/18.	7051831.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051831.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051831.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7051831.cif