Crystallography Open Database

Information card for entry 7721004

Preview

Coordinates	7721004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45.5 H63 Al B Cl4 N3 O4
Calculated formula	C45.5 H63 Al B Cl4 N3 O4
Title of publication	Reactions of saturated NHC·boranes with electron-deficient alkynes and alkenes. Borirane formation, their reactivities, and coupling of tetracyanoethylene.
Authors of publication	Amrutha, P. R.; Kundu, Gargi; Ganesh, Vemuri Lakshmi; Gonnade, Rajesh G.; Gopakumar, Gopinadhanpillai; Sen, Sakya S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2026
Journal volume	55
Journal issue	21
Pages of publication	8356 - 8365
a	14.5696 ± 0.001 Å
b	21.641 ± 0.0014 Å
c	15.577 ± 0.0011 Å
α	90°
β	98.076 ± 0.002°
γ	90°
Cell volume	4862.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1781
Residual factor for significantly intense reflections	0.1101
Weighted residual factors for significantly intense reflections	0.2199
Weighted residual factors for all reflections included in the refinement	0.2504
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
306440 (current)	2026-06-05	cif/ Updating files of 7721003, 7721004, 7721005, 7721006, 7721007, 7721008, 7721009, 7721010 Original log message: Adding full bibliography for 7721003--7721010.cif.	7721004.cif
305896	2026-05-07	cif/ Adding structures of 7721003, 7721004, 7721005, 7721006, 7721007, 7721008, 7721009, 7721010 via cif-deposit CGI script.	7721004.cif