Crystallography Open Database

Information card for entry 1505573

Preview

Coordinates	1505573.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DPM
Formula	C44 H36 Fe N2
Calculated formula	C44.39 H35.745 Fe N1.805
SMILES	C(c1ccccc1)(c1ccccc1)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(c1ccc[nH]1)(c1ccccc1)c1ccccc1)c1ccc[nH]1
Title of publication	ansa-Metallocene-based cyclic[2]pyrroles.
Authors of publication	Ramakrishnan, S.; Srinivasan, Alagar
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	23
Pages of publication	4769 - 4772
a	8.7609 ± 0.0004 Å
b	10.2902 ± 0.0005 Å
c	18.3852 ± 0.0008 Å
α	101.069 ± 0.002°
β	100.895 ± 0.002°
γ	92.606 ± 0.003°
Cell volume	1591.54 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1563
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.2375
Weighted residual factors for all reflections included in the refinement	0.2562
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1505573.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505573.cif
45742	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505573 via cif-deposit CGI script.	1505573.cif