Crystallography Open Database

Information card for entry 7714670

Preview

Coordinates	7714670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H59 Al N2 O
Calculated formula	C44 H59 Al N2 O
SMILES	[Al]1(Oc2c(CN3C=1N(c1c(C(C)C)cccc1C(C)C)C=C3)cc(cc2C(C)(C)C)C(C)(C)C)(C)C.c1ccccc1.c1ccccc1
Title of publication	Flexible NHC-aryloxido aluminum complex and its zwitterionic imidazolium aluminate precursor in ring-opening polymerization of ε-caprolactone.
Authors of publication	Goswami, Santu; Mandal, Pranay; Sarkar, Subham; Mukherjee, Mainak; Pal, Samanwita; Mallick, Dibyendu; Mukherjee, Debabrata
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	3
Pages of publication	1346 - 1354
a	12.677 ± 0.0002 Å
b	12.1215 ± 0.0002 Å
c	13.1408 ± 0.0002 Å
α	90°
β	98.944 ± 0.002°
γ	90°
Cell volume	1994.72 ± 0.06 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289552 (current)	2024-02-04	cif/ Updating files of 7714669, 7714670 Original log message: Adding full bibliography for 7714669--7714670.cif.	7714670.cif
288232	2023-12-12	cif/ Adding structures of 7714669, 7714670 via cif-deposit CGI script.	7714670.cif