Crystallography Open Database

Information card for entry 7062071

7062070 << 7062071 >> 7062072

Preview

Coordinates	7062071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O2
Calculated formula	C12 H14 O2
SMILES	OC(=O)/C=C\c1c(cc(cc1C)C)C
Title of publication	Palladium incorporated MIL-101(Cr): a heterogeneous and reusable catalyst for the C–H functionalization of unactivated arenes
Authors of publication	Sarkar, Fillip Kumar; Gajurel, Sushmita; Kyndiah, Lenida; Sarkar, Rajib; Devan, Rupesh S.; Pal, Amarta Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	48
Pages of publication	23102 - 23111
a	7.8281 ± 0.0003 Å
b	8.1444 ± 0.0004 Å
c	8.5668 ± 0.0004 Å
α	81.284 ± 0.002°
β	88.323 ± 0.001°
γ	85.455 ± 0.001°
Cell volume	538.09 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
280201 (current)	2023-01-06	cif/ Updating files of 7062071, 7062072 Original log message: Adding full bibliography for 7062071--7062072.cif.	7062071.cif
279304	2022-11-16	cif/ Adding structures of 7062071, 7062072 via cif-deposit CGI script.	7062071.cif