Crystallography Open Database

Information card for entry 1504768

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Structure parameters

Formula	C50 H46 Cl4 N4 O10
Calculated formula	C50 H46 Cl4 N4 O10
SMILES	ClCCl.ClCCl.O=C1N(C(=O)c2c1cc1c(C(=O)N(C1=O)Cc1ncc(c(OC)c1C)C)c2)Cc1ncc(c(OC)c1C)C.Oc1ccc2cccc(O)c2c1.Oc1ccc2cccc(O)c2c1
Title of publication	Origins of selectivity in a colorimetric charge-transfer sensor for diols.
Authors of publication	Rasberry, Roger D.; Smith, Mark D.; Shimizu, Ken D.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2889 - 2892
a	9.5982 ± 0.0007 Å
b	9.7577 ± 0.0007 Å
c	25.0162 ± 0.0018 Å
α	90°
β	100.075 ± 0.002°
γ	90°
Cell volume	2306.8 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
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	0.0673
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504768.cif
176729	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.	1504768.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504768.cif
42349	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504768 via cif-deposit CGI script.	1504768.cif