Crystallography Open Database

Information card for entry 1502840

Preview

Coordinates	1502840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75.24 H121 N10 O8.12 P S2.12
Calculated formula	C75.24 H121 N10 O8.12 P S2.12
SMILES	O=C(Nc1cccc2cc[nH]c12)Nc1c2[nH]c(c(c2ccc1)C)C(CC)c1[nH]c2c(c1C)cccc2NC(=O)Nc1c2[nH]ccc2ccc1.P(=O)([O-])([O-])O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.S(=O)(C)C.S(=O)(C)C
Title of publication	7,7'-Diureido-2,2'-diindolylmethanes: anion receptors effective in a highly competitive solvent, methanol.
Authors of publication	Dydio, Paweł; Zieliński, Tomasz; Jurczak, Janusz
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1076 - 1078
a	13.0331 ± 0.0011 Å
b	13.2679 ± 0.0011 Å
c	24.257 ± 0.002 Å
α	98.544 ± 0.007°
β	93.146 ± 0.007°
γ	106.279 ± 0.007°
Cell volume	3961.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	0.81
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.	1502840.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502840.cif
36799	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502840 via cif-deposit CGI script.	1502840.cif