Crystallography Open Database

Information card for entry 2018377

2018376 << 2018377 >> 2018378

Preview

Coordinates	2018377.cif
Structure factors	2018377.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>trans</i>-bis(3-benzyl-1-ferrocenylmethyl-1<i>H</i>-imidazolidin- 2-ylidene)diiodidopalladium(II)
Formula	C42 H44 Fe2 I2 N4 Pd
Calculated formula	C42 H44 Fe2 I2 N4 Pd
SMILES	C1(=[Pd](I)(=C2N(CCN2Cc2ccccc2)C[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)I)N(CCN1Cc1ccccc1)C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
Title of publication	1-Ferrocenylmethyl-3-(2,4,6-trimethylbenzyl)-1<i>H</i>-imidazolidin-3-ium iodide and <i>trans</i>-bis(3-benzyl-1-ferrocenylmethyl-1<i>H</i>-imidazolidin-2-ylidene)diiodidopalladium(II)
Authors of publication	Daran, Jean-Claude; Demirhan, Funda; Yıldırım, Özgür; Çetinkaya, Bekir
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m48 - m52
a	9.5185 ± 0.0016 Å
b	11.7851 ± 0.0017 Å
c	17.569 ± 0.002 Å
α	90°
β	92.835 ± 0.012°
γ	90°
Cell volume	1968.4 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.1036
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	0.847
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
180852 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/83.	2018377.cif 2018377.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2018377.cif 2018377.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018377.cif 2018377.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.	2018377.cif 2018377.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2018377.cif 2018377.hkl
38345	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2018376, 2018377 via cif-deposit CGI script.	2018377.cif