Crystallography Open Database

Information card for entry 2236822

Preview

Coordinates	2236822.cif
Structure factors	2236822.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Ferrocenyl-1-methyl-3-benzoylspiro[pyrrolidine-2,11'- indeno[1,2-<i>b</i>]quinoxaline]
Formula	C36 H29 Fe N3 O
Calculated formula	C36 H29 Fe N3 O
SMILES	c1cccc2c1nc1c(c3c([C@]41[C@@H]([C@H](CN4C)[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]%10[cH]9[cH]8[cH]14)C(=O)c1ccccc1)cccc3)n2.c1cccc2c1nc1c(c3c([C@@]41[C@H]([C@@H](CN4C)[c]14[cH]5[cH]6[cH]7[cH]1[Fe]189%104567[cH]4[cH]%10[cH]9[cH]8[cH]14)C(=O)c1ccccc1)cccc3)n2
Title of publication	4-Ferrocenyl-1-methyl-3-benzoylspiro[pyrrolidine-2,11'-indeno[1,2-<i>b</i>]quinoxaline]
Authors of publication	Vijayakumar, B.; Sureshbabu, A. R.; Gavaskar, D.; Raghunathan, R.; Velmurugan, D.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	m1576 - m1577
a	10.8091 ± 0.0018 Å
b	12.326 ± 0.002 Å
c	20.989 ± 0.003 Å
α	90°
β	100.654 ± 0.008°
γ	90°
Cell volume	2748.2 ± 0.8 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	0.0474
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
181290 (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 2/23/68.	2236822.cif 2236822.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.	2236822.cif 2236822.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236822.cif 2236822.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.	2236822.cif 2236822.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236822.cif 2236822.hkl
71072	2013-01-18	cif/ Adding structures of 2236822 via cif-deposit CGI script.	2236822.cif