Crystallography Open Database

Information card for entry 2230486

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Structure parameters

Chemical name	2,6-Bis(2-chlorophenyl)-4-oxo-3,5-diphenylheptane-1,1,7,7-tetracarbonitrile
Formula	C35 H24 Cl2 N4 O
Calculated formula	C35 H24 Cl2 N4 O
SMILES	C([C@H]([C@H](C(=O)[C@@H]([C@@H](C(C#N)C#N)c1ccccc1Cl)c1ccccc1)c1ccccc1)c1ccccc1Cl)(C#N)C#N.C([C@@H]([C@@H](C(=O)[C@H]([C@H](C(C#N)C#N)c1ccccc1Cl)c1ccccc1)c1ccccc1)c1ccccc1Cl)(C#N)C#N
Title of publication	2,6-Bis(2-chlorophenyl)-4-oxo-3,5-diphenylheptane-1,1,7,7-tetracarbonitrile
Authors of publication	Ali, A. Jahubar; Athimoolam, S.; Bahadur, S. Asath; Raja, V. P. Alex
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	o1407 - o1408
a	17.7226 ± 0.0006 Å
b	10.6169 ± 0.0003 Å
c	20.8491 ± 0.0007 Å
α	90°
β	113.724 ± 0.002°
γ	90°
Cell volume	3591.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1923
Weighted residual factors for all reflections included in the refinement	0.2109
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181226 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/04.	2230486.cif 2230486.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2230486.cif 2230486.hkl
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2230486.cif 2230486.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230486.cif 2230486.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2230486.cif 2230486.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230486.cif 2230486.hkl
22560	2011-07-04	hkl/ Adding Fobs files for the recent IUCr data deposition.	2230486.cif 2230486.hkl
22474	2011-07-04	../uploads/cif-deposit/cod/cif Adding structures of 2230486 via cif-deposit CGI script.	2230486.cif