Crystallography Open Database

Information card for entry 4000986

Preview

Coordinates	4000986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 Cl2 Zr
Calculated formula	C32 H38 Cl2 Zr
SMILES	[Zr]123456789(Cl)(Cl)[c]%10([c]%111cccc[c]2%11[c]13[c]4%10cccc1)C(C)(C)[c]15[cH]6[c]7([cH]8[cH]91)C1(C)CCC(CC1)C(C)(C)C
Title of publication	Polypropylene Nanocomposites Based on Designed Synthetic Nanoplatelets
Authors of publication	Sun, Luyi; Liu, Jia; Kirumakki, Sharath R.; Schwerdtfeger, Eric D.; Howell, Robert J.; Al-Bahily, Khalid; Miller, Stephen A.; Clearfield, Abraham; Sue, Hung-Jue
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	6
Pages of publication	1154
a	9.146 ± 0.002 Å
b	9.965 ± 0.002 Å
c	17.876 ± 0.004 Å
α	103.623 ± 0.003°
β	91.975 ± 0.003°
γ	116.457 ± 0.003°
Cell volume	1399.2 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0577
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000986.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000986.cif
38864	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4000986 via cif-deposit CGI script.	4000986.cif